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

CID 14356
CID 14356
CID 826220
CID 826220
CID 660409
CID 660409
CID 13457126
CID 13457126
CID 24960017
CID 24960017
CID 51033997
CID 51033997
CID 145452963
CID 145452963
CID 32589
CID 32589
CID 155889
CID 155889
CID 5729222
CID 5729222
CID 23635406
CID 23635406
CID 24823624
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).