N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

C16H27NO2S — CID 103702096

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(OC)c(OC)c1)SC
InChIInChI=1S/C16H27NO2S/c1-6-16(7-2,20-5)12-17-11-13-8-9-14(18-3)15(10-13)19-4/h8-10,17H,6-7,11-12H2,1-5H3
InChIKeyYEUIZEBGRZRZJT-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.72
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 103702096) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID103702096
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(OC)c(OC)c1)SC
InChIInChI=1S/C16H27NO2S/c1-6-16(7-2,20-5)12-17-11-13-8-9-14(18-3)15(10-13)19-4/h8-10,17H,6-7,11-12H2,1-5H3
InChIKeyYEUIZEBGRZRZJT-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702143
2-ethyl-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702080
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
3-[[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]methyl]pentan-3-ol
CID 62058897
2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
CID 115686344
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
CID 11303039
CID 11303039

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 103702096) is N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1ccc(OC)c(OC)c1)SC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is YEUIZEBGRZRZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-16(7-2,20-5)12-17-11-13-8-9-14(18-3)15(10-13)19-4/h8-10,17H,6-7,11-12H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103702096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).