(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride

C12H27Cl2N3O — CID 119032049

IUPAC(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCC(N(C)C)C1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-9(2)7-11(13)12(16)15-6-5-10(8-15)14(3)4;;/h9-11H,5-8,13H2,1-4H3;2*1H/t10?,11-;;/m0../s1
InChIKeyAQLIIDYAFUOPRQ-KVOFRZOKSA-N
MW300.27 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride (PubChem CID 119032049) has the molecular formula C12H27Cl2N3O and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
PubChem CID119032049
Molecular FormulaC12H27Cl2N3O
Molecular Weight300.27 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCC(N(C)C)C1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-9(2)7-11(13)12(16)15-6-5-10(8-15)14(3)4;;/h9-11H,5-8,13H2,1-4H3;2*1H/t10?,11-;;/m0../s1
InChIKeyAQLIIDYAFUOPRQ-KVOFRZOKSA-N
XLogP1.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119852066
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
CID 103931165
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
(2S)-2-amino-4-methyl-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pentan-1-one
CID 119895957
2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63164816
N-[1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-3-yl]acetamide
CID 113402254
(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-(propan-2-ylsulfamoylamino)pentan-1-one
CID 126831461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride (CID 119032049) is (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCC(N(C)C)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The InChIKey is AQLIIDYAFUOPRQ-KVOFRZOKSA-N. The full InChI is InChI=1S/C12H25N3O.2ClH/c1-9(2)7-11(13)12(16)15-6-5-10(8-15)14(3)4;;/h9-11H,5-8,13H2,1-4H3;2*1H/t10?,11-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride has a molecular weight of 300.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 119032049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).