4-(2-aminopropan-2-yl)aniline

• ChemBase ID: 297379
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: CC(C)(c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)C(N)(C)C
• InChI: InChI=1S/C9H14N2/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,10-11H2,1-2H3
• InChIKey: DJKXYDZAXRFXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropan-2-yl)aniline
• IUPAC Traditional name: 4-(2-aminopropan-2-yl)aniline
• Synonyms: 4-Amino-alpha,alpha-dimethylbenzylamine; 2-(4-Aminophenyl)-2-propylamine; 4-(2-Amino-2-propyl)aniline

Database IDs

• CAS Number: 878196-82-8
• MDL Number: MFCD08729281
• PubChem SID: 180682910
• PubChem CID: 20397362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0759304
• LogD (pH = 7.4): -1.5630068
• Log P: 0.96724
• Molar Refractivity: 48.2888 cm^3
• Polarizability: 18.54926 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%