N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine

C15H22N2S — CID 115251699

IUPACN'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
SMILESCCC(CN)CNCCc1csc2ccccc12
InChIInChI=1S/C15H22N2S/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-10,16H2,1H3
InChIKeyHZSHXZXXLIAGAE-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.02
Rot. Bonds7

About N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine

N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine (PubChem CID 115251699) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
PubChem CID115251699
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
SMILESCCC(CN)CNCCc1csc2ccccc12
InChIInChI=1S/C15H22N2S/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-10,16H2,1H3
InChIKeyHZSHXZXXLIAGAE-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
CID 115120046
N'-(1-benzothiophen-3-yl)-2-ethylpropane-1,3-diamine
CID 115251280
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
CID 116578159
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
5-(1-benzothiophen-3-yl)-3-methylpentan-1-amine
CID 65300535
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011
2-(aminomethyl)-3-(1-benzothiophen-3-yl)propan-1-ol
CID 63738868
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine (CID 115251699) is N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine is CCC(CN)CNCCc1csc2ccccc12.
What is the InChIKey of N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine?
The InChIKey is HZSHXZXXLIAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-10,16H2,1H3.
What are the key properties of N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine?
N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine has a molecular weight of 262.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine is sourced from PubChem (CID 115251699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).