benzyl(butan-2-yl)amine hydrochloride

• ChemBase ID: 243264
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: N(Cc1ccccc1)C(CC)C.Cl
• Canonical SMILES: CCC(NCc1ccccc1)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-3-10(2)12-9-11-7-5-4-6-8-11;/h4-8,10,12H,3,9H2,1-2H3;1H
• InChIKey: MZFRKKXXCOVRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(butan-2-yl)amine hydrochloride
• IUPAC Traditional name: benzyl(sec-butyl)amine hydrochloride
• Synonyms: N-benzyl-N-(sec-butyl)amine hydrochloride

Database IDs

• CAS Number: 46120-25-6
• MDL Number: MFCD07107483
• PubChem SID: 164299174
• PubChem CID: 12284959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39159638
• LogD (pH = 7.4): 0.30936077
• Log P: 2.8275
• Molar Refractivity: 52.9974 cm^3
• Polarizability: 21.137877 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%
• Salt Data: HCl