6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid

• ChemBase ID: 163709
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1c(cccc1N(CCCCCC(=O)O)C)O
• Canonical SMILES: OC(=O)CCCCCN(c1cccc(c1)O)C
• InChI: InChI=1S/C13H19NO3/c1-14(9-4-2-3-8-13(16)17)11-6-5-7-12(15)10-11/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17)
• InChIKey: DMBQUFNFVJPLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid
• IUPAC Traditional name: 6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid
• Synonyms: (3-(Hydroxy-N-(methyl)-N-(5-carboxypentyl)aniline; 6-[(3-Hydroxyphenyl)methylamino]hexanoic Acid; N-(5-Carboxypentyl)-3-hydroxy-N-methylaniline

Database IDs

• CAS Number: 887353-92-6
• PubChem SID: 162257844
• PubChem CID: 29975570

CALCULATED PROPERTIES

• Acid pKa: 3.7867763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5489284
• LogD (pH = 7.4): -0.032567322
• Log P: 1.7425326
• Molar Refractivity: 67.2085 cm^3
• Polarizability: 25.480526 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true