3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid

C12H17NO3 — CID 105480459

IUPAC3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
SMILESCOc1c(C(C)C)cc(C(=O)O)c(C)c1N
InChIInChI=1S/C12H17NO3/c1-6(2)8-5-9(12(14)15)7(3)10(13)11(8)16-4/h5-6H,13H2,1-4H3,(H,14,15)
InChIKeyHEMOCNFFFFUMRP-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.41
Rot. Bonds3

About 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid

3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid (PubChem CID 105480459) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
PubChem CID105480459
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
SMILESCOc1c(C(C)C)cc(C(=O)O)c(C)c1N
InChIInChI=1S/C12H17NO3/c1-6(2)8-5-9(12(14)15)7(3)10(13)11(8)16-4/h5-6H,13H2,1-4H3,(H,14,15)
InChIKeyHEMOCNFFFFUMRP-UHFFFAOYSA-N
XLogP2.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 78319267
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2-hydroxy-3-methoxy-4-propan-2-ylbenzoic acid
CID 170123205
2-amino-3-methoxyterephthalic acid
CID 132516468
2,4-dimethoxy-3-methyl-6-propan-2-ylaniline
CID 102416676
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 70358731
2-amino-5-bromo-4-chloro-3-methoxybenzoic acid
CID 90257890

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid?
The IUPAC name of 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid (CID 105480459) is 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid?
The canonical SMILES for 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid is COc1c(C(C)C)cc(C(=O)O)c(C)c1N.
What is the InChIKey of 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid?
The InChIKey is HEMOCNFFFFUMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-6(2)8-5-9(12(14)15)7(3)10(13)11(8)16-4/h5-6H,13H2,1-4H3,(H,14,15).
What are the key properties of 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid?
3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 105480459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).