3-[(2,8-dimethylquinolin-4-yl)amino]benzoate

C18H15N2O2- — CID 4137398

IUPAC3-[(2,8-dimethylquinolin-4-yl)amino]benzoate
SMILESCc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(C)c2n1
InChIInChI=1S/C18H16N2O2/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)/p-1
InChIKeyLRNZTGOCCMNPAA-UHFFFAOYSA-M
MW291.33 g/mol
LogP2.96
Rot. Bonds3

About 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate

3-[(2,8-dimethylquinolin-4-yl)amino]benzoate (PubChem CID 4137398) has the molecular formula C18H15N2O2- and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Name3-[(2,8-dimethylquinolin-4-yl)amino]benzoate
PubChem CID4137398
Molecular FormulaC18H15N2O2-
Molecular Weight291.33 g/mol
Exact Mass291.11
IUPAC Name3-[(2,8-dimethylquinolin-4-yl)amino]benzoate
SMILESCc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(C)c2n1
InChIInChI=1S/C18H16N2O2/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)/p-1
InChIKeyLRNZTGOCCMNPAA-UHFFFAOYSA-M
XLogP2.96
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid
CID 702836
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790119
methyl 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2790120
N-(3-bromophenyl)-2,8-dimethylquinolin-4-amine
CID 772388
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
3-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]benzoic acid
CID 19258534
N-(4-ethoxyphenyl)-2,8-dimethylquinolin-4-amine;hydrochloride
CID 2790115
4-[(8-carboxy-2-methylquinolin-4-yl)amino]phenolate
CID 54698935
3-[(2,6,8-trimethylquinolin-4-yl)amino]phenol;hydrochloride
CID 2790794
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953

Frequently Asked Questions

What is the IUPAC name of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate?
The IUPAC name of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate (CID 4137398) is 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate.
What is the SMILES notation for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate?
The canonical SMILES for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate is Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(C)c2n1.
What is the InChIKey of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate?
The InChIKey is LRNZTGOCCMNPAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O2/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)/p-1.
What are the key properties of 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate?
3-[(2,8-dimethylquinolin-4-yl)amino]benzoate has a molecular weight of 291.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,8-dimethylquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 4137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).