N-(3-aminopropyl)benzamide

• ChemBase ID: 267088
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1ccccc1)NCCCN
• Canonical SMILES: NCCCNC(=O)c1ccccc1
• InChI: InChI=1S/C10H14N2O/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2,(H,12,13)
• InChIKey: AOGPUGLWMPUQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)benzamide
• IUPAC Traditional name: benzamide,N-(3-aminopropyl)
• Synonyms: N-(3-aminopropyl)benzamide

Database IDs

• MDL Number: MFCD09951168
• PubChem SID: 164322998
• PubChem CID: 238993

CALCULATED PROPERTIES

• Acid pKa: 15.008416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6979973
• LogD (pH = 7.4): -1.9739048
• Log P: 0.3105381
• Molar Refractivity: 52.8483 cm^3
• Polarizability: 20.21016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%