3,3-dimethyl-4-(methylamino)butan-1-ol hydrochloride

• ChemBase ID: 245653
• Molecular Formular: C7H18ClNO
• Molecular Mass: 167.67692
• Monoisotopic Mass: 167.10769188
• SMILES: C(CNC)(CCO)(C)C.Cl
• Canonical SMILES: CNCC(CCO)(C)C.Cl
• InChI: InChI=1S/C7H17NO.ClH/c1-7(2,4-5-9)6-8-3;/h8-9H,4-6H2,1-3H3;1H
• InChIKey: AMPWVITXKQPNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-4-(methylamino)butan-1-ol hydrochloride
• IUPAC Traditional name: 3,3-dimethyl-4-(methylamino)butan-1-ol hydrochloride
• Synonyms: 3,3-dimethyl-4-(methylamino)butan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144117
• PubChem SID: 164301563
• PubChem CID: 71757765

CALCULATED PROPERTIES

• Acid pKa: 15.955435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7915468
• LogD (pH = 7.4): -2.2681153
• Log P: 0.4373156
• Molar Refractivity: 39.3654 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.12

Product Information

• Purity: 95%