1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride

C18H17ClN2O — CID 2789783

IUPAC1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1.Cl
InChIInChI=1S/C18H16N2O.ClH/c1-12-10-18(16-8-3-4-9-17(16)19-12)20-15-7-5-6-14(11-15)13(2)21;/h3-11H,1-2H3,(H,19,20);1H
InChIKeyFRAPAUJCJMSHOC-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.91
Rot. Bonds3

About 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride

1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride (PubChem CID 2789783) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride
PubChem CID2789783
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1.Cl
InChIInChI=1S/C18H16N2O.ClH/c1-12-10-18(16-8-3-4-9-17(16)19-12)20-15-7-5-6-14(11-15)13(2)21;/h3-11H,1-2H3,(H,19,20);1H
InChIKeyFRAPAUJCJMSHOC-UHFFFAOYSA-N
XLogP4.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride (CID 2789783) is 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride is CC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1.Cl.
What is the InChIKey of 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride?
The InChIKey is FRAPAUJCJMSHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.ClH/c1-12-10-18(16-8-3-4-9-17(16)19-12)20-15-7-5-6-14(11-15)13(2)21;/h3-11H,1-2H3,(H,19,20);1H.
What are the key properties of 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride?
1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylquinolin-4-yl)amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 2789783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).