3-chloro-4-[(N-ethylanilino)methyl]benzoic acid

C16H16ClNO2 — CID 102669786

IUPAC3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-2-18(14-6-4-3-5-7-14)11-13-9-8-12(16(19)20)10-15(13)17/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyOTIPHRVGYZZDKS-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.06
Rot. Bonds5

About 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid

3-chloro-4-[(N-ethylanilino)methyl]benzoic acid (PubChem CID 102669786) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
PubChem CID102669786
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-2-18(14-6-4-3-5-7-14)11-13-9-8-12(16(19)20)10-15(13)17/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyOTIPHRVGYZZDKS-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-amino-N-ethylanilino)methyl]-3-chlorobenzamide
CID 102668628
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4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
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3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
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2,4-dichloro-6-[(N-ethylanilino)methyl]phenol
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CID 102670029
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-butyl-3-chlorobenzoic acid
CID 90111981
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
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4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid (CID 102669786) is 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid?
The InChIKey is OTIPHRVGYZZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-18(14-6-4-3-5-7-14)11-13-9-8-12(16(19)20)10-15(13)17/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid?
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid has a molecular weight of 289.76 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(N-ethylanilino)methyl]benzoic acid is sourced from PubChem (CID 102669786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).