4-amino-2-butylbenzoic acid

C11H15NO2 — CID 19006138

IUPAC4-amino-2-butylbenzoic acid
SMILESCCCCc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H15NO2/c1-2-3-4-8-7-9(12)5-6-10(8)11(13)14/h5-7H,2-4,12H2,1H3,(H,13,14)
InChIKeyQJLXUTBPJPZBAX-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.31
Rot. Bonds4

About 4-amino-2-butylbenzoic acid

4-amino-2-butylbenzoic acid (PubChem CID 19006138) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-amino-2-butylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-butylbenzoic acid
PubChem CID19006138
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name4-amino-2-butylbenzoic acid
SMILESCCCCc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H15NO2/c1-2-3-4-8-7-9(12)5-6-10(8)11(13)14/h5-7H,2-4,12H2,1H3,(H,13,14)
InChIKeyQJLXUTBPJPZBAX-UHFFFAOYSA-N
XLogP2.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.31
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 4-amino-2-butylbenzoic acid?
The IUPAC name of 4-amino-2-butylbenzoic acid (CID 19006138) is 4-amino-2-butylbenzoic acid.
What is the SMILES notation for 4-amino-2-butylbenzoic acid?
The canonical SMILES for 4-amino-2-butylbenzoic acid is CCCCc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-butylbenzoic acid?
The InChIKey is QJLXUTBPJPZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-3-4-8-7-9(12)5-6-10(8)11(13)14/h5-7H,2-4,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-2-butylbenzoic acid?
4-amino-2-butylbenzoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butylbenzoic acid is sourced from PubChem (CID 19006138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).