1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride

C14H31Cl2N3O — CID 120806968

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
SMILESCCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC.Cl.Cl
InChIInChI=1S/C14H29N3O.2ClH/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17;;/h12H,5-11,15H2,1-4H3;2*1H
InChIKeyKTQBWLOQFCNCCK-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.15
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride (PubChem CID 120806968) has the molecular formula C14H31Cl2N3O and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
PubChem CID120806968
Molecular FormulaC14H31Cl2N3O
Molecular Weight328.33 g/mol
Exact Mass327.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
SMILESCCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC.Cl.Cl
InChIInChI=1S/C14H29N3O.2ClH/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17;;/h12H,5-11,15H2,1-4H3;2*1H
InChIKeyKTQBWLOQFCNCCK-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
CID 120806969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 120807181
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride
CID 120809038
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-propylcyclobutyl)methanone;hydrochloride
CID 120803842

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride (CID 120806968) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride is CCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride?
The InChIKey is KTQBWLOQFCNCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.2ClH/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17;;/h12H,5-11,15H2,1-4H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride has a molecular weight of 328.33 g/mol, XLogP of 2.15, 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-(diethylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 120806968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).