2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride

C15H31Cl2N3O — CID 119851877

IUPAC2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)C(N)C(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H29N3O.2ClH/c1-12(2)14(16)15(19)18-9-5-13(6-10-18)11-17-7-3-4-8-17;;/h12-14H,3-11,16H2,1-2H3;2*1H
InChIKeyQKZRFBKDNGRKDL-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.15
Rot. Bonds4

About 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride

2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119851877) has the molecular formula C15H31Cl2N3O and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119851877
Molecular FormulaC15H31Cl2N3O
Molecular Weight340.34 g/mol
Exact Mass339.18
IUPAC Name2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)C(N)C(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H29N3O.2ClH/c1-12(2)14(16)15(19)18-9-5-13(6-10-18)11-17-7-3-4-8-17;;/h12-14H,3-11,16H2,1-2H3;2*1H
InChIKeyQKZRFBKDNGRKDL-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62668546
2-amino-3-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]butan-1-one
CID 169182421
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119851917
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79201986
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
CID 95977915
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
3-(ethylamino)-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62854000
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119851877) is 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride is CC(C)C(N)C(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl.
What is the InChIKey of 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is QKZRFBKDNGRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.2ClH/c1-12(2)14(16)15(19)18-9-5-13(6-10-18)11-17-7-3-4-8-17;;/h12-14H,3-11,16H2,1-2H3;2*1H.
What are the key properties of 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 340.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119851877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).