2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid

C18H19Cl2NO3 — CID 18803442

IUPAC2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H19Cl2NO3/c1-12-5-4-6-16(18(22)23)17(12)21-7-2-3-8-24-15-10-13(19)9-14(20)11-15/h4-6,9-11,21H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyYUKIJPXMEZPWGR-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.27
Rot. Bonds8

About 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid

2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid (PubChem CID 18803442) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
PubChem CID18803442
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H19Cl2NO3/c1-12-5-4-6-16(18(22)23)17(12)21-7-2-3-8-24-15-10-13(19)9-14(20)11-15/h4-6,9-11,21H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyYUKIJPXMEZPWGR-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid (CID 18803442) is 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCCCCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid?
The InChIKey is YUKIJPXMEZPWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-12-5-4-6-16(18(22)23)17(12)21-7-2-3-8-24-15-10-13(19)9-14(20)11-15/h4-6,9-11,21H,2-3,7-8H2,1H3,(H,22,23).
What are the key properties of 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid?
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic 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 2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid is sourced from PubChem (CID 18803442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).