4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid

C12H17ClN2O2 — CID 63081984

IUPAC4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
SMILESCN(C)CCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-15(2)7-3-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJLBMAYONGUYHSN-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.40
Rot. Bonds6

About 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid

4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid (PubChem CID 63081984) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
PubChem CID63081984
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
SMILESCN(C)CCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-15(2)7-3-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJLBMAYONGUYHSN-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.40
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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Related Compounds

4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
5-chloro-2-(5-hydroxypentylamino)benzoic acid
CID 107317969
sodium 2-(2-carboxy-5-chloroanilino)acetate
CID 66684909
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803
N-(5-chloro-2-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 43405018
2-(2-carboxypentylamino)-4-chlorobenzoic acid
CID 21251990
N-(5-chloro-2-methylphenyl)-5-[3-(dimethylamino)propylamino]pyridine-2-carboxamide
CID 109186180
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid (CID 63081984) is 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid is CN(C)CCCNc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid?
The InChIKey is JLBMAYONGUYHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-15(2)7-3-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid?
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid has a molecular weight of 256.73 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid is sourced from PubChem (CID 63081984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).