N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine

C18H29NOS — CID 105179151

IUPACN-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1cc(C)c(OC)cc1C
InChIInChI=1S/C18H29NOS/c1-5-19-17(12-15-6-8-21-9-7-15)16-10-14(3)18(20-4)11-13(16)2/h10-11,15,17,19H,5-9,12H2,1-4H3
InChIKeyZFVMVUWSMSCIGI-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.50
Rot. Bonds6

About N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine

N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 105179151) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
PubChem CID105179151
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1cc(C)c(OC)cc1C
InChIInChI=1S/C18H29NOS/c1-5-19-17(12-15-6-8-21-9-7-15)16-10-14(3)18(20-4)11-13(16)2/h10-11,15,17,19H,5-9,12H2,1-4H3
InChIKeyZFVMVUWSMSCIGI-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(2-methoxy-4,6-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 106682379
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551
1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 105140728
N-ethyl-1-(2-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanamine
CID 105171035
2-cyclopropyl-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64904236
2-cyclopentyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 60778145
1-(4,5-dimethoxy-2-methylphenyl)-N-ethylpropan-1-amine
CID 43626772
1-(4-methoxy-2-methylphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105115477
2-cycloheptyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 114457630
1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105141218
2-cyclobutyl-N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
CID 103163113
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutyl-N-ethylethanamine
CID 103162910

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine (CID 105179151) is N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine is CCNC(CC1CCSCC1)c1cc(C)c(OC)cc1C.
What is the InChIKey of N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is ZFVMVUWSMSCIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-5-19-17(12-15-6-8-21-9-7-15)16-10-14(3)18(20-4)11-13(16)2/h10-11,15,17,19H,5-9,12H2,1-4H3.
What are the key properties of N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 307.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105179151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).