4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine

C13H20N2 — CID 143703212

IUPAC4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=CN=CC(CCC2=CCCNCC2)C1
InChIInChI=1S/C13H20N2/c1-3-12(7-10-14-8-1)5-6-13-4-2-9-15-11-13/h2-3,9,11,13-14H,1,4-8,10H2
InChIKeyIAODYDOMKRHLCT-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.68
Rot. Bonds3

About 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine

4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 143703212) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine
PubChem CID143703212
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=CN=CC(CCC2=CCCNCC2)C1
InChIInChI=1S/C13H20N2/c1-3-12(7-10-14-8-1)5-6-13-4-2-9-15-11-13/h2-3,9,11,13-14H,1,4-8,10H2
InChIKeyIAODYDOMKRHLCT-UHFFFAOYSA-N
XLogP2.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3H-pyrrol-3-ylmethyl)piperidine
CID 18712976
(3R)-3-(3H-pyrrol-3-ylmethyl)piperidine
CID 59042590
12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
CID 89108630
(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine
CID 89108631
12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
CID 89108632
12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
CID 89108633
(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine
CID 89108634
12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
CID 89108635
N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine
CID 89108637
12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
CID 89108640
4,5,5a,6,6a,9,10,10a-Octahydroazepino[4,3-b]indole
CID 123239540
7-ethyl-5-(2-piperidin-4-ylethyl)-4H-azepine
CID 123370701

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine (CID 143703212) is 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine is C1=CN=CC(CCC2=CCCNCC2)C1.
What is the InChIKey of 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is IAODYDOMKRHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-12(7-10-14-8-1)5-6-13-4-2-9-15-11-13/h2-3,9,11,13-14H,1,4-8,10H2.
What are the key properties of 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine?
4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 204.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydropyridin-3-yl)ethyl]-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 143703212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).