2-(3-butylanilino)benzoic acid

C17H19NO2 — CID 86186147

IUPAC2-(3-butylanilino)benzoic acid
SMILESCCCCc1cccc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H19NO2/c1-2-3-7-13-8-6-9-14(12-13)18-16-11-5-4-10-15(16)17(19)20/h4-6,8-12,18H,2-3,7H2,1H3,(H,19,20)
InChIKeyGPMYWBOOEKNCGR-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.47
Rot. Bonds6

About 2-(3-butylanilino)benzoic acid

2-(3-butylanilino)benzoic acid (PubChem CID 86186147) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(3-butylanilino)benzoic acid.

Molecular Properties

Compound Name2-(3-butylanilino)benzoic acid
PubChem CID86186147
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-(3-butylanilino)benzoic acid
SMILESCCCCc1cccc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H19NO2/c1-2-3-7-13-8-6-9-14(12-13)18-16-11-5-4-10-15(16)17(19)20/h4-6,8-12,18H,2-3,7H2,1H3,(H,19,20)
InChIKeyGPMYWBOOEKNCGR-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-decylanilino)benzoic acid
CID 44539112
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198
2-(3-propoxyanilino)benzoic acid
CID 154130973
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
CID 142468274
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
N-(3-butylphenyl)-3,5-dichloroaniline
CID 91412657
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
butylbenzene;carbonic acid
CID 158278492
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylanilino)benzoic acid?
The IUPAC name of 2-(3-butylanilino)benzoic acid (CID 86186147) is 2-(3-butylanilino)benzoic acid.
What is the SMILES notation for 2-(3-butylanilino)benzoic acid?
The canonical SMILES for 2-(3-butylanilino)benzoic acid is CCCCc1cccc(Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-(3-butylanilino)benzoic acid?
The InChIKey is GPMYWBOOEKNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-3-7-13-8-6-9-14(12-13)18-16-11-5-4-10-15(16)17(19)20/h4-6,8-12,18H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 2-(3-butylanilino)benzoic acid?
2-(3-butylanilino)benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylanilino)benzoic acid is sourced from PubChem (CID 86186147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).