3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid

C12H17NO3 — CID 170345134

IUPAC3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(CC(C)C)c1N
InChIInChI=1S/C12H17NO3/c1-7(2)6-8-4-5-9(12(14)15)11(16-3)10(8)13/h4-5,7H,6,13H2,1-3H3,(H,14,15)
InChIKeyITYVYUJGHDFXMU-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.17
Rot. Bonds4

About 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid

3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid (PubChem CID 170345134) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
PubChem CID170345134
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(CC(C)C)c1N
InChIInChI=1S/C12H17NO3/c1-7(2)6-8-4-5-9(12(14)15)11(16-3)10(8)13/h4-5,7H,6,13H2,1-3H3,(H,14,15)
InChIKeyITYVYUJGHDFXMU-UHFFFAOYSA-N
XLogP2.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid?
The IUPAC name of 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid (CID 170345134) is 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid?
The canonical SMILES for 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid is COc1c(C(=O)O)ccc(CC(C)C)c1N.
What is the InChIKey of 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid?
The InChIKey is ITYVYUJGHDFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(2)6-8-4-5-9(12(14)15)11(16-3)10(8)13/h4-5,7H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid?
3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 170345134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).