3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol

C16H22N2O2S — CID 107771944

IUPAC3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol
SMILESCNc1nc2cc(OC)ccc2cc1CSC(C)C(C)O
InChIInChI=1S/C16H22N2O2S/c1-10(19)11(2)21-9-13-7-12-5-6-14(20-4)8-15(12)18-16(13)17-3/h5-8,10-11,19H,9H2,1-4H3,(H,17,18)
InChIKeyPKNFYCOPKQPVRA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.29
Rot. Bonds6

About 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol

3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol (PubChem CID 107771944) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol
PubChem CID107771944
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol
SMILESCNc1nc2cc(OC)ccc2cc1CSC(C)C(C)O
InChIInChI=1S/C16H22N2O2S/c1-10(19)11(2)21-9-13-7-12-5-6-14(20-4)8-15(12)18-16(13)17-3/h5-8,10-11,19H,9H2,1-4H3,(H,17,18)
InChIKeyPKNFYCOPKQPVRA-UHFFFAOYSA-N
XLogP3.29
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol (CID 107771944) is 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol is CNc1nc2cc(OC)ccc2cc1CSC(C)C(C)O.
What is the InChIKey of 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol?
The InChIKey is PKNFYCOPKQPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(19)11(2)21-9-13-7-12-5-6-14(20-4)8-15(12)18-16(13)17-3/h5-8,10-11,19H,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol?
3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol has a molecular weight of 306.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol is sourced from PubChem (CID 107771944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).