(4-aminobutyl)(methyl)(propan-2-yl)amine dihydrochloride

• ChemBase ID: 262869
• Molecular Formular: C8H22Cl2N2
• Molecular Mass: 217.17968
• Monoisotopic Mass: 216.11600407
• SMILES: N(C(C)C)(CCCCN)C.Cl.Cl
• Canonical SMILES: NCCCCN(C(C)C)C.Cl.Cl
• InChI: InChI=1S/C8H20N2.2ClH/c1-8(2)10(3)7-5-4-6-9;;/h8H,4-7,9H2,1-3H3;2*1H
• InChIKey: IHHZFYGZEUEOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutyl)(methyl)(propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: (4-aminobutyl)(isopropyl)methylamine dihydrochloride
• Synonyms: (4-aminobutyl)(methyl)propan-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD13368194
• PubChem SID: 164318779
• PubChem CID: 47002152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.7611036
• LogD (pH = 7.4): -4.6807942
• Log P: 0.74389106
• Molar Refractivity: 46.6153 cm^3
• Polarizability: 18.552586 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.556

Product Information

• Purity: 95%