3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine

C13H19N3S — CID 115120046

IUPAC3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
SMILESNCC(N)CNCCc1csc2ccccc12
InChIInChI=1S/C13H19N3S/c14-7-11(15)8-16-6-5-10-9-17-13-4-2-1-3-12(10)13/h1-4,9,11,16H,5-8,14-15H2
InChIKeyAZAFTCDXPNHRJJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.32
Rot. Bonds6

About 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine

3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine (PubChem CID 115120046) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
PubChem CID115120046
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
SMILESNCC(N)CNCCc1csc2ccccc12
InChIInChI=1S/C13H19N3S/c14-7-11(15)8-16-6-5-10-9-17-13-4-2-1-3-12(10)13/h1-4,9,11,16H,5-8,14-15H2
InChIKeyAZAFTCDXPNHRJJ-UHFFFAOYSA-N
XLogP1.32
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
N-(1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 60704446
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
5-(1-benzothiophen-3-yl)-3-methylpentan-1-amine
CID 65300535
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 166195081
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
4-(1-benzothiophen-3-yl)-1-cyclopropylbutan-1-amine
CID 64505583
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine (CID 115120046) is 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine is NCC(N)CNCCc1csc2ccccc12.
What is the InChIKey of 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine?
The InChIKey is AZAFTCDXPNHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c14-7-11(15)8-16-6-5-10-9-17-13-4-2-1-3-12(10)13/h1-4,9,11,16H,5-8,14-15H2.
What are the key properties of 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine?
3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine has a molecular weight of 249.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine is sourced from PubChem (CID 115120046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).