4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid

C25H25Cl2NO2 — CID 13371118

IUPAC4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCCc2ccc(Cl)cc2)CCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25Cl2NO2/c26-22-11-5-19(6-12-22)3-1-17-28(24-15-9-21(10-16-24)25(29)30)18-2-4-20-7-13-23(27)14-8-20/h5-16H,1-4,17-18H2,(H,29,30)
InChIKeySPBOSYHTEBTWKP-UHFFFAOYSA-N
MW442.39 g/mol
LogP6.76
Rot. Bonds10

About 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid

4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid (PubChem CID 13371118) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid
PubChem CID13371118
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Name4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCCc2ccc(Cl)cc2)CCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25Cl2NO2/c26-22-11-5-19(6-12-22)3-1-17-28(24-15-9-21(10-16-24)25(29)30)18-2-4-20-7-13-23(27)14-8-20/h5-16H,1-4,17-18H2,(H,29,30)
InChIKeySPBOSYHTEBTWKP-UHFFFAOYSA-N
XLogP6.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Bis(2-chloroethyl)amino)benzoic acid
CID 14356
4-(Diphenylamino)benzoic acid
CID 826220
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409
3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-one
CID 13457126
4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 24960017
(E)-3-((3-((4-chlorophenyl)(phenyl)methylene)-2-oxoindolin-1-yl)methyl)benzoic acid
CID 51033997
4-[3-(2,6-Dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid
CID 145452963
4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-(dimethylamino)phenyl)-1-butanone
CID 32589
2-{[(4-Chlorophenyl)(phenyl)methyl]amino}benzoic acid
CID 155889
4-[[(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 5729222
1-(4-Chlorobenzyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CID 23635406
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid
CID 24823624

Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid?
The IUPAC name of 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid (CID 13371118) is 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid.
What is the SMILES notation for 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid?
The canonical SMILES for 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid is O=C(O)c1ccc(N(CCCc2ccc(Cl)cc2)CCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid?
The InChIKey is SPBOSYHTEBTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c26-22-11-5-19(6-12-22)3-1-17-28(24-15-9-21(10-16-24)25(29)30)18-2-4-20-7-13-23(27)14-8-20/h5-16H,1-4,17-18H2,(H,29,30).
What are the key properties of 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid?
4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid has a molecular weight of 442.39 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(4-chlorophenyl)propyl]amino]benzoic acid is sourced from PubChem (CID 13371118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).