1-N,1-N,2-trimethylbenzene-1,3-diamine

• ChemBase ID: 247163
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(N(C)C)cccc1N)C
• Canonical SMILES: CN(c1cccc(c1C)N)C
• InChI: InChI=1S/C9H14N2/c1-7-8(10)5-4-6-9(7)11(2)3/h4-6H,10H2,1-3H3
• InChIKey: QYPPUFQYPQBDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,2-trimethylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N,1-N,2-trimethylbenzene-1,3-diamine
• Synonyms: 1-N,1-N,2-trimethylbenzene-1,3-diamine

Database IDs

• MDL Number: MFCD17284897
• PubChem SID: 164303073
• PubChem CID: 11137341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4422138
• LogD (pH = 7.4): 1.7597665
• Log P: 1.7657851
• Molar Refractivity: 50.2282 cm^3
• Polarizability: 18.071743 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%