1-N-cyclopropylbenzene-1,3-diamine

• ChemBase ID: 261578
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: C1(Nc2cc(N)ccc2)CC1
• Canonical SMILES: Nc1cccc(c1)NC1CC1
• InChI: InChI=1S/C9H12N2/c10-7-2-1-3-9(6-7)11-8-4-5-8/h1-3,6,8,11H,4-5,10H2
• InChIKey: JULNWKHULIOPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclopropylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-cyclopropylbenzene-1,3-diamine
• Synonyms: 1-N-cyclopropylbenzene-1,3-diamine

Database IDs

• MDL Number: MFCD11132705
• PubChem SID: 164317488
• PubChem CID: 43132718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84918785
• LogD (pH = 7.4): 1.0787838
• Log P: 1.0826626
• Molar Refractivity: 48.1634 cm^3
• Polarizability: 17.414135 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%