N-[3-(aminomethyl)phenyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 258585
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(Nc1cc(CN)ccc1)CN1CCCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)CN1CCCC1
• InChI: InChI=1S/C13H19N3O/c14-9-11-4-3-5-12(8-11)15-13(17)10-16-6-1-2-7-16/h3-5,8H,1-2,6-7,9-10,14H2,(H,15,17)
• InChIKey: XINWPYWYRAIXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-(pyrrolidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD09051789
• PubChem SID: 164314495
• PubChem CID: 16779298

CALCULATED PROPERTIES

• Acid pKa: 13.424972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2385817
• LogD (pH = 7.4): -1.3971453
• Log P: 0.63402057
• Molar Refractivity: 70.3644 cm^3
• Polarizability: 26.738453 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%