cyclohex-3-en-1-ylmethanamine

• ChemBase ID: 262078
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: C1=CCCC(C1)CN
• Canonical SMILES: NCC1CCC=CC1
• InChI: InChI=1S/C7H13N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-6,8H2
• InChIKey: DNTZUCRLOISRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-3-en-1-ylmethanamine
• IUPAC Traditional name: cyclohex-3-en-1-ylmethanamine
• Synonyms: cyclohex-3-en-1-ylmethanamine

Database IDs

• MDL Number: MFCD11156902
• PubChem SID: 164317988
• PubChem CID: 13512621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8971938
• LogD (pH = 7.4): -1.4805818
• Log P: 1.1269027
• Molar Refractivity: 36.7804 cm^3
• Polarizability: 14.213848 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%