3-phenylpropane-1,2-diamine

• ChemBase ID: 264344
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: C(c1ccccc1)C(N)CN
• Canonical SMILES: NCC(Cc1ccccc1)N
• InChI: InChI=1S/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2
• InChIKey: CXFFQOZYXJHZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropane-1,2-diamine
• IUPAC Traditional name: 3-phenylpropane-1,2-diamine
• Synonyms: 3-phenylpropane-1,2-diamine

Database IDs

• MDL Number: MFCD12190273
• PubChem SID: 164320254
• PubChem CID: 413434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.722924
• LogD (pH = 7.4): -1.5486293
• Log P: 0.6504587
• Molar Refractivity: 46.9064 cm^3
• Polarizability: 18.877962 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%