methyl(3-methylbutyl)amine

• ChemBase ID: 10419
• Molecular Formular: C6H15N
• Molecular Mass: 101.19
• Monoisotopic Mass: 101.12044949
• SMILES: CC(CCNC)C
• Canonical SMILES: CNCCC(C)C
• InChI: InChI=1S/C6H15N/c1-6(2)4-5-7-3/h6-7H,4-5H2,1-3H3
• InChIKey: QSOCODZVGPDGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3-methylbutyl)amine
• IUPAC Traditional name: methyl(3-methylbutyl)amine
• Synonyms: N-Methylisoamylamine; methyl(3-methylbutyl)amine

Database IDs

• CAS Number: 4104-44-3
• MDL Number: MFCD00048364
• PubChem SID: 160973726
• PubChem CID: 521020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.816933
• LogD (pH = 7.4): -1.4624791
• Log P: 1.4180397
• Molar Refractivity: 33.1156 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C-112°C
• Hydrophobicity(logP): 1.468

Safety Information

• Storage Warning: KEEP COLD, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%