CAS 205318-52-1|tert-butyl N-[3-(aminomethyl)phenyl]carbamate|tert-butyl N-[3-(aminomethyl)phenyl]carbamate|tert-Butyl 3-(aminomethyl)phenylcarbamate|3-(Aminomethyl)aniline, 1-BOC protected|3-[(tert...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₂O₂

Molecular Mass

222.28352

Exact Mass

222.13682783

Charge

InChI

InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3,(H,14,15)

InChIKey

NXQNEOIMZVWHQW-UHFFFAOYSA-N

Canonic Smiles

NCc1cccc(c1)NC(=O)OC(C)(C)C

Isomeric Smiles

c1cc(cc(c1)NC(=O)OC(C)(C)C)CN

Calculated Properties

JChem

Acid pKa

12.988935

H Acceptors

H Donor

LogD (pH = 5.5)

-0.9675504

LogD (pH = 7.4)

0.04654183

Log P

2.0099754

Molar Refractivity

64.8236

Polarizability

24.784166

Polar Surface Area

64.35

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl N-[3-(aminomethyl)phenyl]carbamate

IUPAC name

tert-butyl N-[3-(aminomethyl)phenyl]carbamate

Synonyms

tert-Butyl 3-(aminomethyl)phenylcarbamatetert-Butyl [3-(aminomethyl)phenyl]carbamate3-[(tert-Butoxycarbonyl)amino]benzylamine3-(Aminomethyl)aniline, 1-BOC protected3-Aminobenzylamine, 3-BOC protected(3-Aminomethyl-phenyl)-carbamic acid tert-butyl ester

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties