3-[(2,2-dimethylpropyl)amino]-2-methylbenzoic acid

• ChemBase ID: 283989
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(c(NCC(C)(C)C)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1C)NCC(C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-9-10(12(15)16)6-5-7-11(9)14-8-13(2,3)4/h5-7,14H,8H2,1-4H3,(H,15,16)
• InChIKey: LMHUAURLHAKNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethylpropyl)amino]-2-methylbenzoic acid
• IUPAC Traditional name: 3-[(2,2-dimethylpropyl)amino]-2-methylbenzoic acid
• Synonyms: 3-[(2,2-dimethylpropyl)amino]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD14625245
• PubChem SID: 180669520
• PubChem CID: 54595824

CALCULATED PROPERTIES

• Acid pKa: 3.7556775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0553305
• LogD (pH = 7.4): 0.6025227
• Log P: 2.1805248
• Molar Refractivity: 66.6915 cm^3
• Polarizability: 24.762085 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.785

Product Information

• Purity: 95%