1-N-(cyclopropylmethyl)benzene-1,3-diamine

• ChemBase ID: 262989
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: C1(CC1)CNc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NCC1CC1
• InChI: InChI=1S/C10H14N2/c11-9-2-1-3-10(6-9)12-7-8-4-5-8/h1-3,6,8,12H,4-5,7,11H2
• InChIKey: LAWDPLXUOTYGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(cyclopropylmethyl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(cyclopropylmethyl)benzene-1,3-diamine
• Synonyms: 1-N-(cyclopropylmethyl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD11132711
• PubChem SID: 164318899
• PubChem CID: 43132724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0826813
• LogD (pH = 7.4): 1.3919294
• Log P: 1.3976753
• Molar Refractivity: 52.8942 cm^3
• Polarizability: 19.259907 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%