methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate

C16H17NO3 — CID 102297849

IUPACmethyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate
SMILESCOC(=O)c1c(-c2cccc(N)c2)cc(C)c(C)c1O
InChIInChI=1S/C16H17NO3/c1-9-7-13(11-5-4-6-12(17)8-11)14(16(19)20-3)15(18)10(9)2/h4-8,18H,17H2,1-3H3
InChIKeyMTCIXJIQBPWHCO-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.04
Rot. Bonds2

About methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate

methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate (PubChem CID 102297849) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate
PubChem CID102297849
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate
SMILESCOC(=O)c1c(-c2cccc(N)c2)cc(C)c(C)c1O
InChIInChI=1S/C16H17NO3/c1-9-7-13(11-5-4-6-12(17)8-11)14(16(19)20-3)15(18)10(9)2/h4-8,18H,17H2,1-3H3
InChIKeyMTCIXJIQBPWHCO-UHFFFAOYSA-N
XLogP3.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate?
The IUPAC name of methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate (CID 102297849) is methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate.
What is the SMILES notation for methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate?
The canonical SMILES for methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate is COC(=O)c1c(-c2cccc(N)c2)cc(C)c(C)c1O.
What is the InChIKey of methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate?
The InChIKey is MTCIXJIQBPWHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9-7-13(11-5-4-6-12(17)8-11)14(16(19)20-3)15(18)10(9)2/h4-8,18H,17H2,1-3H3.
What are the key properties of methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate?
methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate has a molecular weight of 271.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate is sourced from PubChem (CID 102297849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).