(3-methylbutan-2-yl)(propyl)amine hydrochloride

• ChemBase ID: 55192
• Molecular Formular: C8H20ClN
• Molecular Mass: 165.7041
• Monoisotopic Mass: 165.12842733
• SMILES: C(C(C)NCCC)(C)C.Cl
• Canonical SMILES: CCCNC(C(C)C)C.Cl
• InChI: InChI=1S/C8H19N.ClH/c1-5-6-9-8(4)7(2)3;/h7-9H,5-6H2,1-4H3;1H
• InChIKey: YRYYIKNHHFNSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutan-2-yl)(propyl)amine hydrochloride
• IUPAC Traditional name: (3-methylbutan-2-yl)(propyl)amine hydrochloride
• Synonyms: (1,2-Dimethylpropyl)propylamine hydrochloride

Database IDs

• CAS Number: 39190-94-8
• MDL Number: MFCD13186311
• PubChem SID: 162059955
• PubChem CID: 54758991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8921803
• LogD (pH = 7.4): -0.7301917
• Log P: 2.34733
• Molar Refractivity: 42.129 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false