1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride

C13H29Cl2N3O — CID 119423303

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCC(CN)CC1)N(C)C.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-10(2)12(15(3)4)13(17)16-7-5-11(9-14)6-8-16;;/h10-12H,5-9,14H2,1-4H3;2*1H
InChIKeyIMGIVXNCJTVZFP-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.61
Rot. Bonds4

About 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride (PubChem CID 119423303) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
PubChem CID119423303
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCC(CN)CC1)N(C)C.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-10(2)12(15(3)4)13(17)16-7-5-11(9-14)6-8-16;;/h10-12H,5-9,14H2,1-4H3;2*1H
InChIKeyIMGIVXNCJTVZFP-UHFFFAOYSA-N
XLogP1.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
2-(dimethylamino)-3-methyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119561287
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
1-[4-(aminomethyl)piperidin-1-yl]-2-methylheptan-1-one
CID 175666657
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 71000045
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal
CID 143709825

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride (CID 119423303) is 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride is CC(C)C(C(=O)N1CCC(CN)CC1)N(C)C.Cl.Cl.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The InChIKey is IMGIVXNCJTVZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-10(2)12(15(3)4)13(17)16-7-5-11(9-14)6-8-16;;/h10-12H,5-9,14H2,1-4H3;2*1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119423303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).