pent-4-en-2-amine hydrochloride

• ChemBase ID: 276019
• Molecular Formular: C5H12ClN
• Molecular Mass: 121.60848
• Monoisotopic Mass: 121.06582707
• SMILES: C(=C)CC(N)C.Cl
• Canonical SMILES: CC(CC=C)N.Cl
• InChI: InChI=1S/C5H11N.ClH/c1-3-4-5(2)6;/h3,5H,1,4,6H2,2H3;1H
• InChIKey: PBKZSPFYOORUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-2-amine hydrochloride
• IUPAC Traditional name: pent-4-en-2-amine hydrochloride
• Synonyms: pent-4-en-2-amine hydrochloride

Database IDs

• MDL Number: MFCD19382008
• PubChem SID: 164331929
• PubChem CID: 18185429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2161884
• LogD (pH = 7.4): -1.9028372
• Log P: 0.81102717
• Molar Refractivity: 28.2553 cm^3
• Polarizability: 11.2655945 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%