3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid

C18H19Cl2NO3 — CID 18803970

IUPAC3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccccc1OCCCCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C18H19Cl2NO3/c1-12-6-2-3-7-16(12)24-9-5-4-8-21-17-14(18(22)23)10-13(19)11-15(17)20/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,22,23)
InChIKeyVYQJERWJIYWCMG-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.27
Rot. Bonds8

About 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid

3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid (PubChem CID 18803970) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
PubChem CID18803970
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccccc1OCCCCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C18H19Cl2NO3/c1-12-6-2-3-7-16(12)24-9-5-4-8-21-17-14(18(22)23)10-13(19)11-15(17)20/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,22,23)
InChIKeyVYQJERWJIYWCMG-UHFFFAOYSA-N
XLogP5.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
CID 18803973
methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095779
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid (CID 18803970) is 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid is Cc1ccccc1OCCCCNc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The InChIKey is VYQJERWJIYWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-12-6-2-3-7-16(12)24-9-5-4-8-21-17-14(18(22)23)10-13(19)11-15(17)20/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,22,23).
What are the key properties of 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid has a molecular weight of 368.26 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid is sourced from PubChem (CID 18803970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).