N-(2-amino-2-methylpropyl)-3-chloroaniline

• ChemBase ID: 34490
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1c(cccc1NCC(C)(N)C)Cl
• Canonical SMILES: Clc1cccc(c1)NCC(N)(C)C
• InChI: InChI=1S/C10H15ClN2/c1-10(2,12)7-13-9-5-3-4-8(11)6-9/h3-6,13H,7,12H2,1-2H3
• InChIKey: IKWXSOGQJGFBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-methylpropyl)-3-chloroaniline
• IUPAC Traditional name: N-(2-amino-2-methylpropyl)-3-chloroaniline
• Synonyms: N-(2-Amino-2-methylpropyl)-N-(3-chlorophenyl)amine; N~1~-(3-chlorophenyl)-2-methylpropane-1,2-diamine

Database IDs

• CAS Number: 854650-27-4
• MDL Number: MFCD08691663
• PubChem SID: 160997797
• PubChem CID: 16765177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0712076
• LogD (pH = 7.4): -0.57583624
• Log P: 1.9502366
• Molar Refractivity: 58.0634 cm^3
• Polarizability: 22.222355 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false