rel-(1r,4r)-4-methylcyclohexan-1-amine

• ChemBase ID: 797603
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: [C@@H]1(CC[C@@H](CC1)C)N
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)N
• InChI: InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
• InChIKey: KSMVBYPXNKCPAJ-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-methylcyclohexan-1-amine
• IUPAC Traditional name: rel-(1r,4r)-4-methylcyclohexan-1-amine
• Synonyms: trans-4-Methylcyclohexyl amine

Database IDs

• CAS Number: 2523-55-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5671144
• LogD (pH = 7.4): -1.2820745
• 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

Product Information

• Purity: 98%