N-methylcycloheptanamine

• ChemBase ID: 251895
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N(C1CCCCCC1)C
• Canonical SMILES: CNC1CCCCCC1
• InChI: InChI=1S/C8H17N/c1-9-8-6-4-2-3-5-7-8/h8-9H,2-7H2,1H3
• InChIKey: LRXSDHDEISIWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylcycloheptanamine
• IUPAC Traditional name: N-methylcycloheptanamine
• Synonyms: N-cycloheptyl-N-methylamine; N-methylcycloheptanamine

Database IDs

• CAS Number: 42870-65-5
• MDL Number: MFCD08271751
• PubChem SID: 164307805
• PubChem CID: 276275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1868691
• LogD (pH = 7.4): -0.9430818
• Log P: 2.0509608
• Molar Refractivity: 40.3086 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%