2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid

C16H16ClNO2 — CID 62945610

IUPAC2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClNO2/c1-10-3-5-12(6-4-10)11(2)18-13-7-8-14(16(19)20)15(17)9-13/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyYPLBVFLJAVBQQN-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.52
Rot. Bonds4

About 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid

2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid (PubChem CID 62945610) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
PubChem CID62945610
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClNO2/c1-10-3-5-12(6-4-10)11(2)18-13-7-8-14(16(19)20)15(17)9-13/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyYPLBVFLJAVBQQN-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
2-chloro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43736310
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245176
2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43093665
2-chloro-4-[1-(4-methylphenyl)propylamino]benzamide
CID 43736529
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
2,4-dichloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43915384
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-(dicyclopropylmethylamino)benzoic acid
CID 62945756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid (CID 62945610) is 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid is Cc1ccc(C(C)Nc2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid?
The InChIKey is YPLBVFLJAVBQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-3-5-12(6-4-10)11(2)18-13-7-8-14(16(19)20)15(17)9-13/h3-9,11,18H,1-2H3,(H,19,20).
What are the key properties of 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid?
2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid has a molecular weight of 289.76 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 62945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).