1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C21H22N2O2 — CID 10088255

IUPAC1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2cc(CO)ccc2c1Nc1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-3-6-20(25)17-12-22-19-11-15(13-24)9-10-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23)
InChIKeyDNKLORLDXKUNIA-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.76
Rot. Bonds6

About 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one

1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10088255) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10088255
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2cc(CO)ccc2c1Nc1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-3-6-20(25)17-12-22-19-11-15(13-24)9-10-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23)
InChIKeyDNKLORLDXKUNIA-UHFFFAOYSA-N
XLogP4.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 10088255) is 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2cc(CO)ccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is DNKLORLDXKUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-6-20(25)17-12-22-19-11-15(13-24)9-10-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23).
What are the key properties of 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10088255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).