methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate

C17H19NO3 — CID 43139457

IUPACmethyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H19NO3/c1-11-8-13(9-12(2)16(11)19)10-18-15-7-5-4-6-14(15)17(20)21-3/h4-9,18-19H,10H2,1-3H3
InChIKeyFLCUCDOTKHCOBB-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate

methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate (PubChem CID 43139457) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
PubChem CID43139457
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H19NO3/c1-11-8-13(9-12(2)16(11)19)10-18-15-7-5-4-6-14(15)17(20)21-3/h4-9,18-19H,10H2,1-3H3
InChIKeyFLCUCDOTKHCOBB-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxyanilino)methyl]-2,6-dimethylphenol
CID 28932228
N-[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]phenyl]-2-methoxybenzamide
CID 174867526
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
CID 47013483
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
4-[(2-methoxy-4-methylanilino)methyl]-2,6-dimethylphenol
CID 60931109
4-[[(2-methoxy-3-pyridinyl)amino]methyl]-2,6-dimethylphenol
CID 43721997
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate (CID 43139457) is methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate is COC(=O)c1ccccc1NCc1cc(C)c(O)c(C)c1.
What is the InChIKey of methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate?
The InChIKey is FLCUCDOTKHCOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-8-13(9-12(2)16(11)19)10-18-15-7-5-4-6-14(15)17(20)21-3/h4-9,18-19H,10H2,1-3H3.
What are the key properties of methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate?
methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate is sourced from PubChem (CID 43139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).