1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone

C11H22N2O2 — CID 120803973

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C11H22N2O2/c1-3-6-15-7-10(14)13-5-4-11(2,8-12)9-13/h3-9,12H2,1-2H3
InChIKeyOPJWIGBNGHUAMR-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.61
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone (PubChem CID 120803973) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
PubChem CID120803973
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C11H22N2O2/c1-3-6-15-7-10(14)13-5-4-11(2,8-12)9-13/h3-9,12H2,1-2H3
InChIKeyOPJWIGBNGHUAMR-UHFFFAOYSA-N
XLogP0.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 120804072
1-(3-amino-3-methylazetidin-1-yl)-2-propoxyethanone
CID 107941611
2-(2-aminoethoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355882
4-methyl-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
CID 103932837
1-(3,3-dimethylpiperazin-1-yl)-2-propoxyethanone
CID 103722221
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 120805326
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxo-N,N-dipropylbutanamide
CID 120806329
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone (CID 120803973) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone?
The InChIKey is OPJWIGBNGHUAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-6-15-7-10(14)13-5-4-11(2,8-12)9-13/h3-9,12H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone has a molecular weight of 214.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 120803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).