1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone

C13H22N2O — CID 115757149

IUPAC1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2CC=CCC2)C1
InChIInChI=1S/C13H22N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,12-14H,4-10H2,1H3
InChIKeyJHCWVLXBKSQXDL-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds3

About 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone

1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 115757149) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone
PubChem CID115757149
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2CC=CCC2)C1
InChIInChI=1S/C13H22N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,12-14H,4-10H2,1H3
InChIKeyJHCWVLXBKSQXDL-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
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

1-[3-(cyclopentylmethylamino)pyrrolidin-1-yl]ethanone
CID 115908114
(3R)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-methylpyrrolidin-3-amine
CID 124670745
1-[4-[(4-hydroxycyclohexyl)methylamino]piperidin-1-yl]ethanone
CID 114146739
ethane;1-[3-(ethylamino)pyrrolidin-1-yl]ethanone
CID 143082403
1-[(3S)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 42553313
1-[4-[(3-methylcyclopentyl)methylamino]piperidin-1-yl]ethanone
CID 107411452
cyclopent-3-en-1-yl-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 113283403
N-(cyclohex-3-en-1-ylmethyl)cyclododecanamine
CID 63478638
N-(cyclohex-3-en-1-ylmethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 60593450
(3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylic acid
CID 68917918
N-(cyclohex-3-en-1-ylmethyl)-1-propylazepan-4-amine
CID 65073738
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone (CID 115757149) is 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(NCC2CC=CCC2)C1.
What is the InChIKey of 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is JHCWVLXBKSQXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,12-14H,4-10H2,1H3.
What are the key properties of 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohex-3-en-1-ylmethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115757149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).