4-methylpentane-1,2-diamine

• ChemBase ID: 272961
• Molecular Formular: C6H16N2
• Molecular Mass: 116.20464
• Monoisotopic Mass: 116.13134852
• SMILES: NC(CC(C)C)CN
• Canonical SMILES: NCC(CC(C)C)N
• InChI: InChI=1S/C6H16N2/c1-5(2)3-6(8)4-7/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: LGNSOKKCXYBTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentane-1,2-diamine
• IUPAC Traditional name: 4-methylpentane-1,2-diamine
• Synonyms: 4-methylpentane-1,2-diamine

Database IDs

• MDL Number: MFCD12190271
• PubChem SID: 164328871
• PubChem CID: 3064226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.406375
• LogD (pH = 7.4): -2.2855806
• Log P: 0.24824251
• Molar Refractivity: 35.961 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%