4-amino-2-(N-butylanilino)benzoic acid

C17H20N2O2 — CID 64584256

IUPAC4-amino-2-(N-butylanilino)benzoic acid
SMILESCCCCN(c1ccccc1)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(18)9-10-15(16)17(20)21/h4-10,12H,2-3,11,18H2,1H3,(H,20,21)
InChIKeyNQZADKOVLLLDTL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.91
Rot. Bonds6

About 4-amino-2-(N-butylanilino)benzoic acid

4-amino-2-(N-butylanilino)benzoic acid (PubChem CID 64584256) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-amino-2-(N-butylanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(N-butylanilino)benzoic acid
PubChem CID64584256
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-amino-2-(N-butylanilino)benzoic acid
SMILESCCCCN(c1ccccc1)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(18)9-10-15(16)17(20)21/h4-10,12H,2-3,11,18H2,1H3,(H,20,21)
InChIKeyNQZADKOVLLLDTL-UHFFFAOYSA-N
XLogP3.91
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.91
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

2-(N-butylanilino)benzoic acid
CID 64586364
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
5-amino-2-(N-ethylanilino)benzoic acid
CID 54888269
1-[2-(N-butylanilino)-5-fluorophenyl]ethanone
CID 64584619
5-amino-N-butyl-2-fluoro-N-phenylbenzamide
CID 62056959
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
CID 65342200
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
CID 64584427
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 102931046

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(N-butylanilino)benzoic acid?
The IUPAC name of 4-amino-2-(N-butylanilino)benzoic acid (CID 64584256) is 4-amino-2-(N-butylanilino)benzoic acid.
What is the SMILES notation for 4-amino-2-(N-butylanilino)benzoic acid?
The canonical SMILES for 4-amino-2-(N-butylanilino)benzoic acid is CCCCN(c1ccccc1)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(N-butylanilino)benzoic acid?
The InChIKey is NQZADKOVLLLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(18)9-10-15(16)17(20)21/h4-10,12H,2-3,11,18H2,1H3,(H,20,21).
What are the key properties of 4-amino-2-(N-butylanilino)benzoic acid?
4-amino-2-(N-butylanilino)benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(N-butylanilino)benzoic acid is sourced from PubChem (CID 64584256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).