3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride

C18H17ClN2O2 — CID 2790119

IUPAC3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2cccc(C(=O)O)c2)c2cccc(C)c2n1.Cl
InChIInChI=1S/C18H16N2O2.ClH/c1-11-5-3-8-15-16(9-12(2)19-17(11)15)20-14-7-4-6-13(10-14)18(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H
InChIKeyWYVLGTIYIDKBSL-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.72
Rot. Bonds3

About 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride

3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2790119) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2790119
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2cccc(C(=O)O)c2)c2cccc(C)c2n1.Cl
InChIInChI=1S/C18H16N2O2.ClH/c1-11-5-3-8-15-16(9-12(2)19-17(11)15)20-14-7-4-6-13(10-14)18(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H
InChIKeyWYVLGTIYIDKBSL-UHFFFAOYSA-N
XLogP4.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid
CID 702836
methyl 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2790120
3-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 4137398
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
N-(3-bromophenyl)-2,8-dimethylquinolin-4-amine
CID 772388
3-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]benzoic acid
CID 19258534
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
4-(4-hydroxyanilino)-2-methylquinoline-8-carboxylic acid
CID 7138171
methyl 3-[(2,6-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2789796
4-[(8-carboxy-2-methylquinolin-4-yl)amino]phenolate
CID 54698935

Frequently Asked Questions

What is the IUPAC name of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride (CID 2790119) is 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride is Cc1cc(Nc2cccc(C(=O)O)c2)c2cccc(C)c2n1.Cl.
What is the InChIKey of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is WYVLGTIYIDKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.ClH/c1-11-5-3-8-15-16(9-12(2)19-17(11)15)20-14-7-4-6-13(10-14)18(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H.
What are the key properties of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2790119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).