5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid

C12H16ClNO3 — CID 63007718

IUPAC5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)11-5-4-9(13)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyZUKWUXFUYILZQW-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.51
Rot. Bonds6

About 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid

5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid (PubChem CID 63007718) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
PubChem CID63007718
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)11-5-4-9(13)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyZUKWUXFUYILZQW-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
CID 63009379
2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63008083
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
CID 55139261
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917
3-[3-methoxypropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114288657
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
4-[3-methoxypropyl(methyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244760
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61074145

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid (CID 63007718) is 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid is COCCCN(C)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid?
The InChIKey is ZUKWUXFUYILZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)11-5-4-9(13)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid?
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63007718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).