3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride

C13H29Cl2N3O — CID 120502802

IUPAC3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)C(C)C(C)N)C1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14;;/h10-12H,5-9,14H2,1-4H3;2*1H
InChIKeyCEAKYKPXECFASH-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.76
Rot. Bonds5

About 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502802) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502802
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)C(C)C(C)N)C1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14;;/h10-12H,5-9,14H2,1-4H3;2*1H
InChIKeyCEAKYKPXECFASH-UHFFFAOYSA-N
XLogP1.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63167021
1-[3-(diethylamino)pyrrolidin-1-yl]-3-(ethylamino)-2-methylpropan-1-one
CID 63167112
2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274
3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;dihydrochloride
CID 119843250
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646
2-[1-[3-(diethylamino)pyrrolidine-1-carbonyl]azetidin-3-yl]propanoic acid
CID 116683311
4-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120595144
3-[[3-(diethylamino)pyrrolidine-1-carbonyl]-methylamino]-2-methylpropanoic acid
CID 63548994
2-(aminomethyl)-1-[3-(diethylamino)pyrrolidin-1-yl]-2-propylpentan-1-one
CID 63164953
[3-(diethylamino)pyrrolidin-1-yl]-(1-propan-2-ylpyrrolidin-2-yl)methanone
CID 154844605
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
3-amino-1-[4-(diethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 114145012

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502802) is 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride is CCN(CC)C1CCN(C(=O)C(C)C(C)N)C1.Cl.Cl.
What is the InChIKey of 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is CEAKYKPXECFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14;;/h10-12H,5-9,14H2,1-4H3;2*1H.
What are the key properties of 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).