CAS 2627-86-3|CAS 3886-69-9|(1S)-(-)-1-Phenylethylamine|(S)-(-)-alpha-Methylbenzylamine|(1S)-1-phenylethan-1-amine|(-)-α-phenethylamine|(R)-(+)-alpha-Methylbenzylamine|(1R)-(+)-1-Phenylethylamine|(...

General Information

Structure

Molecular Formula

C₈H₁₁N

Molecular Mass

121.17964

Exact Mass

121.08914936

Charge

0

InChI

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1

InChIKey

RQEUFEKYXDPUSK-ZETCQYMHSA-N

Canonic Smiles

C[C@@H](c1ccccc1)N

Isomeric Smiles

N[C@@H](C)c1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

-0.56

LogD (pH = 5.5)

-1.48

Log P

1.52

Rotatable Bonds

1

H Donor

1

H Acceptors

1

Lipinski's Rule of Five

true

Acid pKa

9.52

Polar Surface Area

26.02

Polarizability

14.25

Molar Refractivity

38.95

LOG S

-1.33

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

(1S)-(-)-1-Phenylethylamine(S)-(-)-alpha-Methylbenzylamine(R)-(+)-alpha-Methylbenzylamine(1R)-(+)-1-Phenylethylamine(S)-(-)-1-Phenylethylamine(S)-1-phenylethanamine(S)-(-)-1-苯乙胺L-α-METHYLBENZYLAMINE(S)-(-)-α-Methylbenzylamine(S)-(-)-1-Phenylethylamine(S)-(-)-α-甲基苄胺(S)-(-)-1-Phenylethylamine(S)-(-)-1-苯基乙胺L-(-)-alpha-Methylbenzylamine(S)-(-)-Alpha-Methylbenzylamine(1S)-1-phenylethan-1-amineL-(-)-1-phenylethylamine(alphaR)-alpha-methylbenzenemethanamine(alphaS)-alpha-methylbenzenemethanamine(1R)-1-phenylethanamineL(-)-alpha-methylbenzylamineD-alpha-methylbenzylamine(S)-(-)-alpha-methylbenzylamine(R)-alpha-methylbenzenemethanamine(S)-alpha-methylbenzenemethanamine(1S)-1-phenylethanamineL-alpha-methylbenzylamineL-(-)-alpha-phenylethylamine(-)-alpha-phenethylamine

IUPAC name

(1S)-1-phenylethan-1-amine (1R)-1-phenylethan-1-amine

IUPAC Traditional name

(-)-α-phenethylamine (S)-α-phenylethylamine D-α-methylbenzylamine

Names and Identifiers

Registration numbers

PubChem SID

2484722524887138248871371620357201153369910318886

CAS Number

2627-86-33886-69-9

MDL Number

MFCD00064406MFCD00064405MFCD00063841