4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid

C12H16ClNO4 — CID 114102004

IUPAC4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid
SMILESCOCC(CNc1cc(Cl)ccc1C(=O)O)OC
InChIInChI=1S/C12H16ClNO4/c1-17-7-9(18-2)6-14-11-5-8(13)3-4-10(11)12(15)16/h3-5,9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyLBBVLUABQHBWQK-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.11
Rot. Bonds7

About 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid

4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid (PubChem CID 114102004) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid
PubChem CID114102004
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid
SMILESCOCC(CNc1cc(Cl)ccc1C(=O)O)OC
InChIInChI=1S/C12H16ClNO4/c1-17-7-9(18-2)6-14-11-5-8(13)3-4-10(11)12(15)16/h3-5,9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyLBBVLUABQHBWQK-UHFFFAOYSA-N
XLogP2.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
CID 114100439
2-(2-carboxypentylamino)-4-chlorobenzoic acid
CID 21251990
4-chloro-2-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116501092
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534
4-chloro-2-(2,2-dimethoxyethylamino)-N,N-dimethylbenzamide
CID 55234275
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-chloro-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82937979
sodium 2-(2-carboxy-5-chloroanilino)acetate
CID 66684909
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid (CID 114102004) is 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid is COCC(CNc1cc(Cl)ccc1C(=O)O)OC.
What is the InChIKey of 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid?
The InChIKey is LBBVLUABQHBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-17-7-9(18-2)6-14-11-5-8(13)3-4-10(11)12(15)16/h3-5,9,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid?
4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid has a molecular weight of 273.72 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid is sourced from PubChem (CID 114102004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).