3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid

C17H18ClNO3 — CID 18803680

IUPAC3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
SMILESCc1ccccc1OCCCNc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C17H18ClNO3/c1-12-6-2-3-9-15(12)22-11-5-10-19-16-13(17(20)21)7-4-8-14(16)18/h2-4,6-9,19H,5,10-11H2,1H3,(H,20,21)
InChIKeyXRDCWHMSJMGCPM-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.23
Rot. Bonds7

About 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid

3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid (PubChem CID 18803680) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
PubChem CID18803680
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
SMILESCc1ccccc1OCCCNc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C17H18ClNO3/c1-12-6-2-3-9-15(12)22-11-5-10-19-16-13(17(20)21)7-4-8-14(16)18/h2-4,6-9,19H,5,10-11H2,1H3,(H,20,21)
InChIKeyXRDCWHMSJMGCPM-UHFFFAOYSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
CID 18803400
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
CID 18803458
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
2-[2-(2-chloroanilino)ethoxy]benzoic acid
CID 103234531
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid?
The IUPAC name of 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid (CID 18803680) is 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid?
The canonical SMILES for 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid is Cc1ccccc1OCCCNc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid?
The InChIKey is XRDCWHMSJMGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-12-6-2-3-9-15(12)22-11-5-10-19-16-13(17(20)21)7-4-8-14(16)18/h2-4,6-9,19H,5,10-11H2,1H3,(H,20,21).
What are the key properties of 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid?
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid has a molecular weight of 319.79 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid is sourced from PubChem (CID 18803680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).