2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid

C20H22ClNO2 — CID 135241315

IUPAC2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO2/c21-19-12-17(10-11-18(19)20(23)24)22-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h6-12,15,22H,1-5,13H2,(H,23,24)
InChIKeyKUOPMRAFOISUQF-UHFFFAOYSA-N
MW343.85 g/mol
LogP5.70
Rot. Bonds5

About 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid

2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid (PubChem CID 135241315) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
PubChem CID135241315
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO2/c21-19-12-17(10-11-18(19)20(23)24)22-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h6-12,15,22H,1-5,13H2,(H,23,24)
InChIKeyKUOPMRAFOISUQF-UHFFFAOYSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677426
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677401
2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid (CID 135241315) is 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid?
The InChIKey is KUOPMRAFOISUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-19-12-17(10-11-18(19)20(23)24)22-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h6-12,15,22H,1-5,13H2,(H,23,24).
What are the key properties of 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid?
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid has a molecular weight of 343.85 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 135241315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).