1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine

C17H26N2S — CID 81154263

IUPAC1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine
SMILESCCNC(c1cccc2ccsc12)C(C)(CC)N(C)C
InChIInChI=1S/C17H26N2S/c1-6-17(3,19(4)5)16(18-7-2)14-10-8-9-13-11-12-20-15(13)14/h8-12,16,18H,6-7H2,1-5H3
InChIKeyYGLINIYNZWDUNW-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.28
Rot. Bonds6

About 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine

1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine (PubChem CID 81154263) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine
PubChem CID81154263
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine
SMILESCCNC(c1cccc2ccsc12)C(C)(CC)N(C)C
InChIInChI=1S/C17H26N2S/c1-6-17(3,19(4)5)16(18-7-2)14-10-8-9-13-11-12-20-15(13)14/h8-12,16,18H,6-7H2,1-5H3
InChIKeyYGLINIYNZWDUNW-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 81153078
1-N-ethyl-2-N,2-N,2-trimethyl-1-phenylbutane-1,2-diamine
CID 79063158
1-(2-amino-3-pyridinyl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine
CID 79064224
1-(1-benzothiophen-7-yl)-N-ethyl-3-methylsulfanylpropan-1-amine
CID 105172818
1-(1-benzothiophen-7-yl)-2-cyclopentylsulfanyl-N-ethylethanamine
CID 81153093
1-N-ethyl-2-N,2-N,2-trimethyl-1-(2-propoxyphenyl)butane-1,2-diamine
CID 104660381
1-(1-benzothiophen-7-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 81153300
N-[1-benzothiophen-7-yl(pyridin-2-yl)methyl]ethanamine
CID 81153684
1-(1-benzothiophen-7-yl)-2-(tert-butylamino)ethanol
CID 81146470
N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105021991
N-[1-(1-benzothiophen-7-yl)-2-methylsulfanylethyl]propan-1-amine
CID 81153084
[1-(1-benzothiophen-7-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226376

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine (CID 81154263) is 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine is CCNC(c1cccc2ccsc12)C(C)(CC)N(C)C.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine?
The InChIKey is YGLINIYNZWDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-6-17(3,19(4)5)16(18-7-2)14-10-8-9-13-11-12-20-15(13)14/h8-12,16,18H,6-7H2,1-5H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine?
1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine has a molecular weight of 290.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-1-N-ethyl-2-N,2-N,2-trimethylbutane-1,2-diamine is sourced from PubChem (CID 81154263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).