(3,3-dimethylbutan-2-yl)(methyl)amine hydrochloride

• ChemBase ID: 45325
• Molecular Formular: C7H18ClN
• Molecular Mass: 151.67752
• Monoisotopic Mass: 151.11277726
• SMILES: C(C(NC)C)(C)(C)C.Cl
• Canonical SMILES: CNC(C(C)(C)C)C.Cl
• InChI: InChI=1S/C7H17N.ClH/c1-6(8-5)7(2,3)4;/h6,8H,1-5H3;1H
• InChIKey: WOFLSXWEAIFJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethylbutan-2-yl)(methyl)amine hydrochloride
• IUPAC Traditional name: (3,3-dimethylbutan-2-yl)(methyl)amine hydrochloride
• Synonyms: N,3,3-Trimethyl-2-butanamine hydrochloride; N,3,3-trimethylbutan-2-amine hydrochloride

Database IDs

• CAS Number: 89979-68-0
• MDL Number: MFCD09971468
• PubChem SID: 162050088
• PubChem CID: 42937399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3906615
• LogD (pH = 7.4): -1.0980924
• Log P: 1.8460006
• Molar Refractivity: 37.2545 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.647

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%