CAS 51980-54-2|4-Pyrrolidin-1-yl-benzaldehyde|4-(pyrrolidin-1-yl)benzaldehyde|4-(pyrrolidin-1-yl)benzaldehyde|4-(Pyrrolidin-1-yl)benzaldehyde|4-(1-pyrrolidinyl)benzaldehyde|4-(1-Pyrrolidino)benzalde...

General Information

Structure

Molecular Formula

C₁₁H₁₃NO

Molecular Mass

175.22702

Exact Mass

175.09971404

Charge

InChI

InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2

InChIKey

DATXHLPRESKQJK-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc(cc1)N1CCCC1

Isomeric Smiles

N1(c2ccc(C=O)cc2)CCCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.1938403

LogD (pH = 7.4)

2.1995165

Log P

2.1995895

Molar Refractivity

54.6116

Polarizability

19.999466

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-(pyrrolidin-1-yl)benzaldehyde

Synonyms

4-Pyrrolidin-1-yl-benzaldehyde4-(Pyrrolidin-1-yl)benzaldehyde4-(1-pyrrolidinyl)benzaldehyde4-(1-Pyrrolidino)benzaldehyde4-(1-吡咯烷)苯甲醛1-(4-甲酰苯基)吡咯烷1-(4-Formylphenyl)pyrrolidine4-pyrrolidin-1-ylbenzaldehyde4-(1-Pyrrolidinyl)benzaldehyde4-(1-Pyrrolidino)benzaldehyde

IUPAC name

4-(pyrrolidin-1-yl)benzaldehyde

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID