3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol

C16H27NO3S — CID 103785137

IUPAC3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
SMILESCCC(NC(C)C(CO)SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3S/c1-6-13(17-11(2)16(10-18)21-5)12-7-8-14(19-3)15(9-12)20-4/h7-9,11,13,16-18H,6,10H2,1-5H3
InChIKeyXNKFGONMWINVOE-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.86
Rot. Bonds9

About 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol

3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103785137) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103785137
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
SMILESCCC(NC(C)C(CO)SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3S/c1-6-13(17-11(2)16(10-18)21-5)12-7-8-14(19-3)15(9-12)20-4/h7-9,11,13,16-18H,6,10H2,1-5H3
InChIKeyXNKFGONMWINVOE-UHFFFAOYSA-N
XLogP2.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-2-methylsulfanylbutan-1-ol
CID 103785160
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
1-(3,4-dimethoxyphenyl)-N-(1-ethylsulfanylpropan-2-yl)propan-1-amine
CID 115725643
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
1-(3,4-dimethoxyphenyl)-N-propan-2-ylpentan-1-amine
CID 79411882
2-[1-(3,4-dimethoxyphenyl)propylamino]-N-ethylpropanamide
CID 43574152
1-(3,4-dimethoxyphenyl)-N-(2-methoxypropyl)propan-1-amine
CID 102696299
4-[1-(3,4-dimethoxyphenyl)propylamino]butan-2-ol
CID 64912152
2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol
CID 103935740
3-[1-(2-methoxyphenyl)propan-2-ylamino]-2-methylsulfanylbutan-1-ol
CID 103785101

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol (CID 103785137) is 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol is CCC(NC(C)C(CO)SC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is XNKFGONMWINVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-6-13(17-11(2)16(10-18)21-5)12-7-8-14(19-3)15(9-12)20-4/h7-9,11,13,16-18H,6,10H2,1-5H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 313.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103785137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).