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

C14H22N2S — CID 113407264

IUPAC2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
SMILESCCNCC(C)NCC1CSc2ccccc21
InChIInChI=1S/C14H22N2S/c1-3-15-8-11(2)16-9-12-10-17-14-7-5-4-6-13(12)14/h4-7,11-12,15-16H,3,8-10H2,1-2H3
InChIKeyGXTHOGQKMCJRGW-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.46
Rot. Bonds6

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

2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine (PubChem CID 113407264) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
PubChem CID113407264
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
SMILESCCNCC(C)NCC1CSc2ccccc21
InChIInChI=1S/C14H22N2S/c1-3-15-8-11(2)16-9-12-10-17-14-7-5-4-6-13(12)14/h4-7,11-12,15-16H,3,8-10H2,1-2H3
InChIKeyGXTHOGQKMCJRGW-UHFFFAOYSA-N
XLogP2.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine
CID 79220614
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methoxy-3-methylbutan-2-amine
CID 79220704
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-pyridin-2-ylethanamine
CID 79221155
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
CID 79221584
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 79206268

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine (CID 113407264) is 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine is CCNCC(C)NCC1CSc2ccccc21.
What is the InChIKey of 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine?
The InChIKey is GXTHOGQKMCJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-3-15-8-11(2)16-9-12-10-17-14-7-5-4-6-13(12)14/h4-7,11-12,15-16H,3,8-10H2,1-2H3.
What are the key properties of 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine?
2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine is sourced from PubChem (CID 113407264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).