1-[2-(azetidin-3-yl)ethyl]-4-methylazepane

C12H24N2 — CID 116680054

IUPAC1-[2-(azetidin-3-yl)ethyl]-4-methylazepane
SMILESCC1CCCN(CCC2CNC2)CC1
InChIInChI=1S/C12H24N2/c1-11-3-2-6-14(7-4-11)8-5-12-9-13-10-12/h11-13H,2-10H2,1H3
InChIKeyNUYKJQHNKGPPSF-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.72
Rot. Bonds3

About 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane

1-[2-(azetidin-3-yl)ethyl]-4-methylazepane (PubChem CID 116680054) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane.

Molecular Properties

Compound Name1-[2-(azetidin-3-yl)ethyl]-4-methylazepane
PubChem CID116680054
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name1-[2-(azetidin-3-yl)ethyl]-4-methylazepane
SMILESCC1CCCN(CCC2CNC2)CC1
InChIInChI=1S/C12H24N2/c1-11-3-2-6-14(7-4-11)8-5-12-9-13-10-12/h11-13H,2-10H2,1H3
InChIKeyNUYKJQHNKGPPSF-UHFFFAOYSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2-piperidin-3-ylethyl)azepane
CID 63622050
4-methyl-1-[2-(4-methylcyclohexyl)ethyl]piperidine
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[1-[2-(azetidin-3-yl)ethyl]piperidin-4-yl]methanol
CID 107391013
4-[2-(azetidin-3-yl)ethyl]-1,4-oxazepane
CID 116679964
3-methyl-1-(2-piperidin-4-ylethyl)piperidine;dihydrochloride
CID 56831695
4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
CID 119930987
4-(4-methylazepan-1-yl)butan-1-ol
CID 63214962
1-methyl-3-[2-(3-methylpyrrolidin-1-yl)ethyl]piperidine
CID 91419718
N-[2-(4-methylazepan-1-yl)ethyl]propan-2-amine
CID 63622599
ethane;1-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 153398628
1-(2-cyclopropylethyl)pyrrolidine
CID 67632943
2-[2-(4-methylpiperidin-1-yl)ethyl]morpholine
CID 66428554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane?
The IUPAC name of 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane (CID 116680054) is 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane.
What is the SMILES notation for 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane?
The canonical SMILES for 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane is CC1CCCN(CCC2CNC2)CC1.
What is the InChIKey of 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane?
The InChIKey is NUYKJQHNKGPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-11-3-2-6-14(7-4-11)8-5-12-9-13-10-12/h11-13H,2-10H2,1H3.
What are the key properties of 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane?
1-[2-(azetidin-3-yl)ethyl]-4-methylazepane has a molecular weight of 196.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yl)ethyl]-4-methylazepane is sourced from PubChem (CID 116680054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).