1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine

C16H25NO2S — CID 80600657

IUPAC1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCCCS2)cc1OC
InChIInChI=1S/C16H25NO2S/c1-12(17-11-14-6-4-5-9-20-14)13-7-8-15(18-2)16(10-13)19-3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3
InChIKeyYJULFJAOXKUULL-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.64
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine

1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600657) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600657
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCCCS2)cc1OC
InChIInChI=1S/C16H25NO2S/c1-12(17-11-14-6-4-5-9-20-14)13-7-8-15(18-2)16(10-13)19-3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3
InChIKeyYJULFJAOXKUULL-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
CID 80595195
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
CID 80595743
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80600657) is 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine is COc1ccc(C(C)NCC2CCCCS2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is YJULFJAOXKUULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(17-11-14-6-4-5-9-20-14)13-7-8-15(18-2)16(10-13)19-3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).