1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride

C12H25ClN2O2 — CID 120807504

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
SMILESCCCCOCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-3-4-7-16-8-11(15)14-6-5-12(2,9-13)10-14;/h3-10,13H2,1-2H3;1H
InChIKeyGRAOODHMMSINQH-UHFFFAOYSA-N
MW264.80 g/mol
LogP1.42
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride (PubChem CID 120807504) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
PubChem CID120807504
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
SMILESCCCCOCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-3-4-7-16-8-11(15)14-6-5-12(2,9-13)10-14;/h3-10,13H2,1-2H3;1H
InChIKeyGRAOODHMMSINQH-UHFFFAOYSA-N
XLogP1.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 51.42
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-propoxyethanone
CID 120803973
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 120804072
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-butoxyethanone;hydrochloride
CID 120817634
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120809078
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
2-(2-aminoethoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355882
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
CID 107160140
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride (CID 120807504) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride is CCCCOCC(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride?
The InChIKey is GRAOODHMMSINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.ClH/c1-3-4-7-16-8-11(15)14-6-5-12(2,9-13)10-14;/h3-10,13H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride has a molecular weight of 264.80 g/mol, XLogP of 1.42, 6 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-butoxyethanone;hydrochloride is sourced from PubChem (CID 120807504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).