2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone

C12H21N3O — CID 82358708

IUPAC2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNCC1C=CCCN1CC(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c13-9-11-5-1-2-8-15(11)10-12(16)14-6-3-4-7-14/h1,5,11H,2-4,6-10,13H2
InChIKeyCPXBBPVXBMWEPP-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.20
Rot. Bonds3

About 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone

2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 82358708) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID82358708
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNCC1C=CCCN1CC(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c13-9-11-5-1-2-8-15(11)10-12(16)14-6-3-4-7-14/h1,5,11H,2-4,6-10,13H2
InChIKeyCPXBBPVXBMWEPP-UHFFFAOYSA-N
XLogP0.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azetidin-1-yl)ethanone
CID 82505741
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 119926984
2-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 102784643
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 22220796
2-[4-(aminomethyl)piperidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 119909444
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 112622666
2-[2-(aminomethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 43187002
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-1-piperidin-1-ylethanone
CID 112622497
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
2-[2-(aminomethyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;hydrochloride
CID 119916049

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone (CID 82358708) is 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone is NCC1C=CCCN1CC(=O)N1CCCC1.
What is the InChIKey of 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CPXBBPVXBMWEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c13-9-11-5-1-2-8-15(11)10-12(16)14-6-3-4-7-14/h1,5,11H,2-4,6-10,13H2.
What are the key properties of 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 223.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82358708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).