1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone

C13H22N2O — CID 63563096

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
SMILESNCC1CCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C13H22N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h4,12H,1-3,5-10,14H2
InChIKeyAEPNWBZYQZXPAV-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.68
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone (PubChem CID 63563096) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
PubChem CID63563096
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
SMILESNCC1CCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C13H22N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h4,12H,1-3,5-10,14H2
InChIKeyAEPNWBZYQZXPAV-UHFFFAOYSA-N
XLogP1.68
TPSA46.33 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 ≤ 51.68
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

2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470
1-[2-(cyclohexen-1-yl)acetyl]-3-[(sulfamoylamino)methyl]piperidine
CID 63562908
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81126342
3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 45229164
propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
CID 129398630
1-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490005
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
2-[(2S)-4-[2-(cyclohexen-1-yl)acetyl]morpholin-2-yl]acetic acid
CID 124515383
2-(cyclohexen-1-yl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86768420
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone (CID 63563096) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone is NCC1CCN(C(=O)CC2=CCCCC2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
The InChIKey is AEPNWBZYQZXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h4,12H,1-3,5-10,14H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 63563096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).