2,2-dimethylpropan-1-amine

• ChemBase ID: 107899
• Molecular Formular: C5H13N
• Molecular Mass: 87.16342
• Monoisotopic Mass: 87.10479942
• SMILES: CC(C)(C)CN
• Canonical SMILES: NCC(C)(C)C
• InChI: InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3
• InChIKey: XDIAMRVROCPPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropan-1-amine
• IUPAC Traditional name: 2,2-dimethyl-1-propylamin
• Synonyms: NEOPENTYLAMINE; 2,2-dimethylpropan-1-amine

Database IDs

• CAS Number: 5813-64-9
• EC Number: 227-378-1
• MDL Number: MFCD00008134
• PubChem SID: 162093943
• PubChem CID: 79882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0191915
• LogD (pH = 7.4): -1.4154073
• Log P: 0.9968452
• Molar Refractivity: 28.0611 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C; 82 - 84°C
• Density: 0.745 g/ml
• Partition Coefficient: 1.1
• Hydrophobicity(logP): 1.192

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:11
• Safety Statements: S:9-16-29

Product Information

• Purity: 95%; 95+%