4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid

C16H14ClNO3 — CID 82104497

IUPAC4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-7-5-12(6-8-14)15(19)10-18-9-11-1-3-13(4-2-11)16(20)21/h1-8,18H,9-10H2,(H,20,21)
InChIKeySWFWTWDSMJMEFY-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.01
Rot. Bonds6

About 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid

4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid (PubChem CID 82104497) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
PubChem CID82104497
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-7-5-12(6-8-14)15(19)10-18-9-11-1-3-13(4-2-11)16(20)21/h1-8,18H,9-10H2,(H,20,21)
InChIKeySWFWTWDSMJMEFY-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
2-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)ethanone
CID 82101505
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 82104492
1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223
4-chloro(13C)benzoic acid
CID 66995527
1-(4-chlorophenyl)-2-(3-hydroxypropylamino)ethanone
CID 82101433
2-[(4-chlorophenyl)methylamino]-1-(2,4-dimethylphenyl)ethanone
CID 82101686
4-[(2-methylidenebutylamino)methyl]benzoic acid
CID 122035190
2-[(4-chlorophenyl)methylamino]-1-(3-chlorothiophen-2-yl)ethanone
CID 152710576
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid (CID 82104497) is 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid?
The InChIKey is SWFWTWDSMJMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-14-7-5-12(6-8-14)15(19)10-18-9-11-1-3-13(4-2-11)16(20)21/h1-8,18H,9-10H2,(H,20,21).
What are the key properties of 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid?
4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 82104497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).