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

C11H14ClNO2 — CID 68653578

IUPAC3-amino-4-chloro-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1c(C(=O)O)ccc(Cl)c1N
InChIInChI=1S/C11H14ClNO2/c1-6(2)5-8-7(11(14)15)3-4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,15)
InChIKeyNSOPNQSBIBGZLQ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.82
Rot. Bonds3

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

3-amino-4-chloro-2-(2-methylpropyl)benzoic acid (PubChem CID 68653578) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-chloro-2-(2-methylpropyl)benzoic acid
PubChem CID68653578
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-amino-4-chloro-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1c(C(=O)O)ccc(Cl)c1N
InChIInChI=1S/C11H14ClNO2/c1-6(2)5-8-7(11(14)15)3-4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,15)
InChIKeyNSOPNQSBIBGZLQ-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4-chloro-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid (CID 68653578) is 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid is CC(C)Cc1c(C(=O)O)ccc(Cl)c1N.
What is the InChIKey of 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid?
The InChIKey is NSOPNQSBIBGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-6(2)5-8-7(11(14)15)3-4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid?
3-amino-4-chloro-2-(2-methylpropyl)benzoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 68653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).