3-methyl-1-propoxybutan-2-amine hydrochloride

• ChemBase ID: 15390
• Molecular Formular: C8H20ClNO
• Molecular Mass: 181.7035
• Monoisotopic Mass: 181.12334195
• SMILES: C(N)(C(C)C)COCCC.Cl
• Canonical SMILES: CCCOCC(C(C)C)N.Cl
• InChI: InChI=1S/C8H19NO.ClH/c1-4-5-10-6-8(9)7(2)3;/h7-8H,4-6,9H2,1-3H3;1H
• InChIKey: JUFUYPSAUHJNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propoxybutan-2-amine hydrochloride
• IUPAC Traditional name: 3-methyl-1-propoxybutan-2-amine hydrochloride
• Synonyms: 3-Methyl-1-propoxy-2-butanamine hydrochloride

Database IDs

• MDL Number: MFCD09879165
• PubChem SID: 160978697
• PubChem CID: 45074938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4988511
• LogD (pH = 7.4): -0.79294765
• Log P: 1.5109662
• Molar Refractivity: 43.6493 cm^3
• Polarizability: 17.689554 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false