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

C21H21FN2O2 — CID 10043588

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H21FN2O2/c1-12(2)21(26)17-10-23-19-14(11-25)5-4-6-16(19)20(17)24-18-8-7-15(22)9-13(18)3/h4-10,12,25H,11H2,1-3H3,(H,23,24)
InChIKeyXALUAVPXNLKMJN-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.76
Rot. Bonds5

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

1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 10043588) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID10043588
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H21FN2O2/c1-12(2)21(26)17-10-23-19-14(11-25)5-4-6-16(19)20(17)24-18-8-7-15(22)9-13(18)3/h4-10,12,25H,11H2,1-3H3,(H,23,24)
InChIKeyXALUAVPXNLKMJN-UHFFFAOYSA-N
XLogP4.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Floctafenine
CID 3360
Pf-05105679
CID 60195662
Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}ethan-1-ol
CID 23648485
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate
CID 1190554
3-Butyryl-4-(4-hydroxy-2-methylphenylamino)-6-hydroxyquinoline
CID 10042634
3-Butyryl-4-(4-hydroxy-2-methylphenylamino)-8-fluoroquinoline
CID 10042756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one (CID 10043588) is 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one is Cc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is XALUAVPXNLKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-12(2)21(26)17-10-23-19-14(11-25)5-4-6-16(19)20(17)24-18-8-7-15(22)9-13(18)3/h4-10,12,25H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 352.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10043588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).