3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol

C17H24N2OS — CID 66128985

IUPAC3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1cc2ccccc2nc1SCCCO
InChIInChI=1S/C17H24N2OS/c1-13(2)11-18-12-15-10-14-6-3-4-7-16(14)19-17(15)21-9-5-8-20/h3-4,6-7,10,13,18,20H,5,8-9,11-12H2,1-2H3
InChIKeyIBKQLPYYWOLKAW-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.45
Rot. Bonds8

About 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol

3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol (PubChem CID 66128985) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol
PubChem CID66128985
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1cc2ccccc2nc1SCCCO
InChIInChI=1S/C17H24N2OS/c1-13(2)11-18-12-15-10-14-6-3-4-7-16(14)19-17(15)21-9-5-8-20/h3-4,6-7,10,13,18,20H,5,8-9,11-12H2,1-2H3
InChIKeyIBKQLPYYWOLKAW-UHFFFAOYSA-N
XLogP3.45
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-methoxypropylsulfanyl)quinolin-3-yl]methyl]ethanamine
CID 63857806
2-[3-[(2-methoxyethylamino)methyl]quinolin-2-yl]sulfanylethanol
CID 63809105
N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine
CID 107761456
3-[3-(ethylaminomethyl)quinolin-2-yl]sulfanyl-2-methylpropan-1-ol
CID 66102998
N-[[2-(2-methylpropylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 63808487
N-methyl-3-[(2-methylpropylamino)methyl]-N-propan-2-ylquinolin-2-amine
CID 63058913
2-methoxy-N-[[2-(2-methylpropylsulfanyl)quinolin-3-yl]methyl]ethanamine
CID 63809207
1-[2-(3-methylbutylsulfanyl)quinolin-3-yl]propan-2-amine
CID 107762497
N-[(2-propan-2-ylsulfanylquinolin-3-yl)methyl]propan-1-amine
CID 55238495
[2-(2-methoxyethylsulfanyl)quinolin-3-yl]methanol
CID 55240821
3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114066348
N-methyl-1-[2-(2-methylsulfonylethylsulfanyl)quinolin-3-yl]methanamine
CID 63804478

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol (CID 66128985) is 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol is CC(C)CNCc1cc2ccccc2nc1SCCCO.
What is the InChIKey of 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol?
The InChIKey is IBKQLPYYWOLKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13(2)11-18-12-15-10-14-6-3-4-7-16(14)19-17(15)21-9-5-8-20/h3-4,6-7,10,13,18,20H,5,8-9,11-12H2,1-2H3.
What are the key properties of 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol?
3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol has a molecular weight of 304.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 66128985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).