methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate

C16H17NO3 — CID 63326548

IUPACmethyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-8-15(18)13(9-11)10-17-14-6-4-12(5-7-14)16(19)20-2/h3-9,17-18H,10H2,1-2H3
InChIKeyPHMKIVKBDQYSRC-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.10
Rot. Bonds4

About methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate

methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate (PubChem CID 63326548) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
PubChem CID63326548
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-8-15(18)13(9-11)10-17-14-6-4-12(5-7-14)16(19)20-2/h3-9,17-18H,10H2,1-2H3
InChIKeyPHMKIVKBDQYSRC-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63044845
[4-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]methanesulfonamide
CID 63324512
2-[[4-(diethylamino)anilino]methyl]-4-methylphenol
CID 63326694
4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
4-[(2-methoxy-5-methylphenyl)methylamino]benzamide
CID 43408573
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
1-[4-[(2,5-dimethylphenyl)methylamino]phenyl]ethanone
CID 83313035
2-[(4-butylanilino)methyl]-4-methylphenol
CID 63326661

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate (CID 63326548) is methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2cc(C)ccc2O)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The InChIKey is PHMKIVKBDQYSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-3-8-15(18)13(9-11)10-17-14-6-4-12(5-7-14)16(19)20-2/h3-9,17-18H,10H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate is sourced from PubChem (CID 63326548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).