N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

C18H31NOS — CID 103433571

IUPACN-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(C)c(C)c1OC
InChIInChI=1S/C18H31NOS/c1-7-10-19-17(12-21-11-13(2)3)16-9-8-14(4)15(5)18(16)20-6/h8-9,13,17,19H,7,10-12H2,1-6H3
InChIKeyUHNYNMYRLTVGIT-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.74
Rot. Bonds9

About N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (PubChem CID 103433571) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
PubChem CID103433571
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(C)c(C)c1OC
InChIInChI=1S/C18H31NOS/c1-7-10-19-17(12-21-11-13(2)3)16-9-8-14(4)15(5)18(16)20-6/h8-9,13,17,19H,7,10-12H2,1-6H3
InChIKeyUHNYNMYRLTVGIT-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methoxy-3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-1-amine
CID 103435172
N-[2-cyclobutyl-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103435492
N-[2,2,2-trifluoro-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103435635
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65135548
1-(2-methoxy-3,4-dimethylphenyl)-2-methyl-N-propylpentan-1-amine
CID 103435219
1-(2-methoxy-3,4-dimethylphenyl)-N-methylbutan-1-amine
CID 103433382
N-[2,2-difluoro-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103517310
N-ethyl-1-(4-methoxy-2-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 65318131
N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103433867
N-[(2-methoxy-3,4-dimethylphenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 103433341
N-ethyl-1-(2-methoxy-3,4-dimethylphenyl)-3,4,4-trimethylpentan-1-amine
CID 103435385
N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65136905

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (CID 103433571) is N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCC(C)C)c1ccc(C)c(C)c1OC.
What is the InChIKey of N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The InChIKey is UHNYNMYRLTVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-7-10-19-17(12-21-11-13(2)3)16-9-8-14(4)15(5)18(16)20-6/h8-9,13,17,19H,7,10-12H2,1-6H3.
What are the key properties of N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 103433571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).