2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid

C12H16ClNO3 — CID 63008083

IUPAC2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)9-4-5-10(12(15)16)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeySAVNQQVSXPZHTE-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.51
Rot. Bonds6

About 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid

2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid (PubChem CID 63008083) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
PubChem CID63008083
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)9-4-5-10(12(15)16)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeySAVNQQVSXPZHTE-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-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
CID 62946231
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
2-chloro-4-(4-ethyl-N-methylanilino)benzoic acid
CID 63514692
3-[3-methoxypropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114288657
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid
CID 100552922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid (CID 63008083) is 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid is COCCCN(C)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid?
The InChIKey is SAVNQQVSXPZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(6-3-7-17-2)9-4-5-10(12(15)16)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid?
2-chloro-4-[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 2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63008083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).