1-N-(3-phenylpropyl)benzene-1,2-diamine

• ChemBase ID: 270302
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(c(N)cccc1)NCCCc1ccccc1
• Canonical SMILES: Nc1ccccc1NCCCc1ccccc1
• InChI: InChI=1S/C15H18N2/c16-14-10-4-5-11-15(14)17-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12,16H2
• InChIKey: CVYWMBQCQVGBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(3-phenylpropyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(3-phenylpropyl)benzene-1,2-diamine
• Synonyms: 1-N-(3-phenylpropyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12868672
• PubChem SID: 164326212
• PubChem CID: 50989651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8626025
• LogD (pH = 7.4): 3.071365
• Log P: 3.074801
• Molar Refractivity: 74.9208 cm^3
• Polarizability: 27.70953 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%