N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine

C16H25NO2S — CID 80626389

IUPACN-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1OC)C1CCCCS1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(15-7-5-6-10-20-15)13-9-8-12(18-2)11-14(13)19-3/h8-9,11,15-17H,4-7,10H2,1-3H3
InChIKeyBTRPWEKRPILHNC-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.64
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine

N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine (PubChem CID 80626389) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
PubChem CID80626389
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1OC)C1CCCCS1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(15-7-5-6-10-20-15)13-9-8-12(18-2)11-14(13)19-3/h8-9,11,15-17H,4-7,10H2,1-3H3
InChIKeyBTRPWEKRPILHNC-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

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Related Compounds

N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[cyclohexyl-(2,4-dimethoxyphenyl)methyl]propan-1-amine
CID 43496062
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622039
1-(2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626263
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
2-cyclopentylsulfanyl-1-(2,4-dimethoxyphenyl)-N-ethylethanamine
CID 64628618

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine (CID 80626389) is N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine is CCNC(c1ccc(OC)cc1OC)C1CCCCS1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is BTRPWEKRPILHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-17-16(15-7-5-6-10-20-15)13-9-8-12(18-2)11-14(13)19-3/h8-9,11,15-17H,4-7,10H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine?
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]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 N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 80626389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).