N-[1-(aminomethyl)cyclohexyl]aniline

• ChemBase ID: 253321
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N(C1(CN)CCCCC1)c1ccccc1
• Canonical SMILES: NCC1(CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C13H20N2/c14-11-13(9-5-2-6-10-13)15-12-7-3-1-4-8-12/h1,3-4,7-8,15H,2,5-6,9-11,14H2
• InChIKey: GNUPSPJARRNNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(aminomethyl)cyclohexyl]aniline
• IUPAC Traditional name: N-[1-(aminomethyl)cyclohexyl]aniline
• Synonyms: N-[1-(aminomethyl)cyclohexyl]-N-phenylamine

Database IDs

• CAS Number: 143538-87-8
• MDL Number: MFCD05201313
• PubChem SID: 164309231
• PubChem CID: 16227755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6316233
• LogD (pH = 7.4): 0.1644054
• Log P: 2.3720794
• Molar Refractivity: 65.1054 cm^3
• Polarizability: 25.199245 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%