1-methylazepan-4-amine

• ChemBase ID: 63199
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: NC1CCN(CCC1)C
• Canonical SMILES: CN1CCCC(CC1)N
• InChI: InChI=1S/C7H16N2/c1-9-5-2-3-7(8)4-6-9/h7H,2-6,8H2,1H3
• InChIKey: LYRZFDLVKYYDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepan-4-amine
• IUPAC Traditional name: 1-methylazepan-4-amine
• Synonyms: 1-Methylazepan-4-amine

Database IDs

• CAS Number: 933741-93-6
• MDL Number: MFCD17015865
• PubChem SID: 162028938
• PubChem CID: 52911273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.2388854
• LogD (pH = 7.4): -4.318059
• Log P: -0.081290066
• Molar Refractivity: 40.0145 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%