tert-butyl[(3-chlorophenyl)methyl]amine

• ChemBase ID: 312676
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: N(C(C)(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(C)(C)C
• InChI: InChI=1S/C11H16ClN/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7,13H,8H2,1-3H3
• InChIKey: CGDOIYYAZQBJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(3-chlorophenyl)methyl]amine
• IUPAC Traditional name: tert-butyl[(3-chlorophenyl)methyl]amine
• Synonyms: N-(3-chlorobenzyl)-2-methyl-2-propanamine

Database IDs

• CAS Number: 893577-81-6
• MDL Number: MFCD07407417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.013172336
• LogD (pH = 7.4): 0.87604946
• Log P: 3.189599
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.929495 Å^3
• Polar Surface Area: 12.03 Å^2