(4-butylcyclohexyl)methanamine hydrochloride

• ChemBase ID: 263136
• Molecular Formular: C11H24ClN
• Molecular Mass: 205.76796
• Monoisotopic Mass: 205.15972745
• SMILES: Cl.NCC1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCC(CC1)CN.Cl
• InChI: InChI=1S/C11H23N.ClH/c1-2-3-4-10-5-7-11(9-12)8-6-10;/h10-11H,2-9,12H2,1H3;1H
• InChIKey: CWIAHIJNEQIELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butylcyclohexyl)methanamine hydrochloride
• IUPAC Traditional name: (4-butylcyclohexyl)methanamine hydrochloride
• Synonyms: (4-butylcyclohexyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD13195985
• PubChem SID: 164319046
• PubChem CID: 45792253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08526015
• LogD (pH = 7.4): 0.49617463
• Log P: 3.1095495
• Molar Refractivity: 54.0154 cm^3
• Polarizability: 21.833244 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 4.092

Product Information

• Purity: 95%