N-(2,2-dimethylpropyl)-3-methoxyaniline

• ChemBase ID: 29022
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(c1cc(OC)ccc1)CC(C)(C)C
• Canonical SMILES: COc1cccc(c1)NCC(C)(C)C
• InChI: InChI=1S/C12H19NO/c1-12(2,3)9-13-10-6-5-7-11(8-10)14-4/h5-8,13H,9H2,1-4H3
• InChIKey: BCHVZIMXMRPDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethylpropyl)-3-methoxyaniline
• IUPAC Traditional name: N-(2,2-dimethylpropyl)-3-methoxyaniline
• Synonyms: 3-Methoxy-N-neopentylaniline

Database IDs

• MDL Number: MFCD10687671
• PubChem SID: 160992329
• PubChem CID: 20785822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8423824
• LogD (pH = 7.4): 2.9097264
• Log P: 2.9106567
• Molar Refractivity: 60.8573 cm^3
• Polarizability: 23.210394 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false