methyl(4-methylpentan-2-yl)amine hydrochloride

• ChemBase ID: 45320
• Molecular Formular: C7H18ClN
• Molecular Mass: 151.67752
• Monoisotopic Mass: 151.11277726
• SMILES: N(C(CC(C)C)C)C.Cl
• Canonical SMILES: CNC(CC(C)C)C.Cl
• InChI: InChI=1S/C7H17N.ClH/c1-6(2)5-7(3)8-4;/h6-8H,5H2,1-4H3;1H
• InChIKey: NQCHZRLKMRRDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4-methylpentan-2-yl)amine hydrochloride
• IUPAC Traditional name: methyl(4-methylpentan-2-yl)amine hydrochloride
• Synonyms: N,4-Dimethyl-2-pentanamine hydrochloride; N,4-dimethylpentan-2-amine hydrochloride

Database IDs

• CAS Number: 89979-62-4
• MDL Number: MFCD09971469
• PubChem SID: 162050083
• PubChem CID: 42937400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4016284
• LogD (pH = 7.4): -1.0928432
• Log P: 1.8346146
• Molar Refractivity: 37.5344 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%