(prop-2-en-1-yl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 261208
• Molecular Formular: C6H14ClN
• Molecular Mass: 135.63506
• Monoisotopic Mass: 135.08147713
• SMILES: C(=C)CNC(C)C.Cl
• Canonical SMILES: C=CCNC(C)C.Cl
• InChI: InChI=1S/C6H13N.ClH/c1-4-5-7-6(2)3;/h4,6-7H,1,5H2,2-3H3;1H
• InChIKey: URQODKWXEOCEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl(prop-2-en-1-yl)amine hydrochloride
• Synonyms: prop-2-en-1-yl(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD12912817
• PubChem SID: 164317118
• PubChem CID: 20193692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9033456
• LogD (pH = 7.4): -1.1474196
• Log P: 1.3117543
• Molar Refractivity: 33.0235 cm^3
• Polarizability: 13.112529 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%