N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine

C13H20N2S — CID 79221909

IUPACN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)CC1Cc2ccccc2S1
InChIInChI=1S/C13H20N2S/c1-14-7-8-15(2)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12,14H,7-10H2,1-2H3
InChIKeyXWLGEASEASJPKE-UHFFFAOYSA-N
MW236.38 g/mol
LogP1.85
Rot. Bonds5

About N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine

N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 79221909) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID79221909
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)CC1Cc2ccccc2S1
InChIInChI=1S/C13H20N2S/c1-14-7-8-15(2)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12,14H,7-10H2,1-2H3
InChIKeyXWLGEASEASJPKE-UHFFFAOYSA-N
XLogP1.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine
CID 79224330
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
1-[[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 114952497
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline
CID 79315602
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-N-methylbenzene-1,4-diamine
CID 79222368
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylpropan-2-amine
CID 79318825
1-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylmethanamine
CID 79312048
3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropanethioamide
CID 79222195
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 79319960
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79315179

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine (CID 79221909) is N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine is CNCCN(C)CC1Cc2ccccc2S1.
What is the InChIKey of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is XWLGEASEASJPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-14-7-8-15(2)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12,14H,7-10H2,1-2H3.
What are the key properties of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 236.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 79221909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).