N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine

C18H20N2S — CID 68818161

IUPACN-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
SMILESCC(NCCCc1ccccn1)c1csc2ccccc12
InChIInChI=1S/C18H20N2S/c1-14(17-13-21-18-10-3-2-9-16(17)18)19-12-6-8-15-7-4-5-11-20-15/h2-5,7,9-11,13-14,19H,6,8,12H2,1H3
InChIKeyJCOYJGAAOQQEQM-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.58
Rot. Bonds6

About N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine

N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine (PubChem CID 68818161) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
PubChem CID68818161
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
SMILESCC(NCCCc1ccccn1)c1csc2ccccc12
InChIInChI=1S/C18H20N2S/c1-14(17-13-21-18-10-3-2-9-16(17)18)19-12-6-8-15-7-4-5-11-20-15/h2-5,7,9-11,13-14,19H,6,8,12H2,1H3
InChIKeyJCOYJGAAOQQEQM-UHFFFAOYSA-N
XLogP4.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1-benzothiophen-3-yl)ethyl]-1-ethyl-1-(pyridin-2-ylmethyl)urea
CID 75377695
1-N-(2-methylpropyl)-2-N-(3-pyridin-2-ylpropyl)propane-1,2-diamine
CID 113407588
N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine
CID 90710081
N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 68816836
N-ethyl-3-pyridin-2-ylpropan-1-amine
CID 59134802
2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 62549888
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
1-(1-benzothiophen-3-yl)-N-ethyl-2-pyridin-4-ylpropan-1-amine
CID 66446000
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97031531
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616
1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 166378510
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine (CID 68818161) is N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine is CC(NCCCc1ccccn1)c1csc2ccccc12.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine?
The InChIKey is JCOYJGAAOQQEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-14(17-13-21-18-10-3-2-9-16(17)18)19-12-6-8-15-7-4-5-11-20-15/h2-5,7,9-11,13-14,19H,6,8,12H2,1H3.
What are the key properties of N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine?
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine has a molecular weight of 296.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 68818161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).