3-methylcyclohexan-1-amine

• ChemBase ID: 45269
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: C1C(N)CCCC1C
• Canonical SMILES: CC1CCCC(C1)N
• InChI: InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3
• InChIKey: JYDYHSHPBDZRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohexan-1-amine
• IUPAC Traditional name: 3-methylcyclohexan-1-amine
• Synonyms: (3-Methylcyclohexyl)amine; 3-methylcyclohexylamine

Database IDs

• CAS Number: 6850-35-7
• MDL Number: MFCD00001494
• PubChem SID: 162050032
• PubChem CID: 110931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5670276
• LogD (pH = 7.4): -1.2785163
• Log P: 1.4608308
• Molar Refractivity: 35.4816 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%