1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine

C17H27NS — CID 105140728

IUPAC1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1cccc(C)c1C
InChIInChI=1S/C17H27NS/c1-4-18-17(12-15-8-10-19-11-9-15)16-7-5-6-13(2)14(16)3/h5-7,15,17-18H,4,8-12H2,1-3H3
InChIKeyFKRNRPGEBZRZRI-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.49
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine

1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine (PubChem CID 105140728) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine
PubChem CID105140728
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1cccc(C)c1C
InChIInChI=1S/C17H27NS/c1-4-18-17(12-15-8-10-19-11-9-15)16-7-5-6-13(2)14(16)3/h5-7,15,17-18H,4,8-12H2,1-3H3
InChIKeyFKRNRPGEBZRZRI-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cycloheptyl-1-(2,3-dimethylphenyl)-N-ethylethanamine
CID 115850456
2-cyclopentyl-N-ethyl-1-(2-methylphenyl)ethanamine
CID 55110608
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551
N-ethyl-1-(2-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanamine
CID 105171035
N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105146575
N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 105179151
1-(2,3-dimethylphenyl)-N-ethyl-N',N'-dimethylethane-1,2-diamine
CID 79092443
1-(3-chloro-2-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 107102229
N-ethyl-1-(3-propylphenyl)-2-(thian-4-yl)ethanamine
CID 105188025
N-[cyclobutyl-(2,3-dimethylphenyl)methyl]ethanamine
CID 64986462
1-(2,3-dimethylphenyl)-N-ethylhexan-1-amine
CID 115837078
N-[2-cyclopentyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 63413342

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine (CID 105140728) is 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine is CCNC(CC1CCSCC1)c1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The InChIKey is FKRNRPGEBZRZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-18-17(12-15-8-10-19-11-9-15)16-7-5-6-13(2)14(16)3/h5-7,15,17-18H,4,8-12H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105140728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).