3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid

• ChemBase ID: 2669
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: NCc1ccc(CNCCC(=O)O)cc1
• Canonical SMILES: NCc1ccc(cc1)CNCCC(=O)O
• InChI: InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
• InChIKey: IHQRRZIPLZXOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid
• IUPAC Traditional name: 3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid
• Synonyms: 1-Carboxyethylaminomethyl-4-Aminomethylbenzene

Database IDs

• PubChem SID: 160966118; 46507673
• PubChem CID: 5158928; 5158929

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5046313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.043548
• LogD (pH = 7.4): -3.8418696
• Log P: -2.3561497
• Molar Refractivity: 58.5634 cm^3
• Polarizability: 23.089762 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.09
• LOG S: -3.21
• Solubility (Water): 1.51e-01 g/l

DETAILS

DrugBank - DB02960

Drug information: experimental