1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine

C15H22N2S — CID 116905416

IUPAC1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine
SMILESCC(CCN)C(c1csc2ccccc12)N(C)C
InChIInChI=1S/C15H22N2S/c1-11(8-9-16)15(17(2)3)13-10-18-14-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9,16H2,1-3H3
InChIKeyWVDYLMRZHPOURF-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.49
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine

1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine (PubChem CID 116905416) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine
PubChem CID116905416
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine
SMILESCC(CCN)C(c1csc2ccccc12)N(C)C
InChIInChI=1S/C15H22N2S/c1-11(8-9-16)15(17(2)3)13-10-18-14-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9,16H2,1-3H3
InChIKeyWVDYLMRZHPOURF-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
1-(1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 116914688
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920
(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
3-(1-benzothiophen-3-yl)-3-cyclopropylpropan-1-amine
CID 91516670
1-(1-benzothiophen-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 55225589
1-(1-benzothiophen-3-yl)-N-methyl-N-propylethane-1,2-diamine
CID 62699054
3-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]butan-1-ol
CID 83176448
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910
1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 78991737

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine (CID 116905416) is 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine is CC(CCN)C(c1csc2ccccc12)N(C)C.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine?
The InChIKey is WVDYLMRZHPOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11(8-9-16)15(17(2)3)13-10-18-14-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9,16H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine?
1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine has a molecular weight of 262.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N,N,2-trimethylbutane-1,4-diamine is sourced from PubChem (CID 116905416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).