1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one

C21H22N2O2 — CID 10246289

IUPAC1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1ccccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H22N2O2/c1-13(2)21(25)17-11-22-19-15(12-24)8-6-9-16(19)20(17)23-18-10-5-4-7-14(18)3/h4-11,13,24H,12H2,1-3H3,(H,22,23)
InChIKeyDDWTXDBSIHKDJD-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.62
Rot. Bonds5

About 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one

1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 10246289) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID10246289
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1ccccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H22N2O2/c1-13(2)21(25)17-11-22-19-15(12-24)8-6-9-16(19)20(17)23-18-10-5-4-7-14(18)3/h4-11,13,24H,12H2,1-3H3,(H,22,23)
InChIKeyDDWTXDBSIHKDJD-UHFFFAOYSA-N
XLogP4.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one (CID 10246289) is 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one is Cc1ccccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12.
What is the InChIKey of 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is DDWTXDBSIHKDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13(2)21(25)17-11-22-19-15(12-24)8-6-9-16(19)20(17)23-18-10-5-4-7-14(18)3/h4-11,13,24H,12H2,1-3H3,(H,22,23).
What are the key properties of 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10246289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).