2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride

C17H27ClN2O — CID 119262390

IUPAC2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13(2)16(18)17(20)19-10-8-15(9-11-19)12-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,18H2,1-2H3;1H
InChIKeyKBCYSCLKTRIUQF-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride

2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride (PubChem CID 119262390) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
PubChem CID119262390
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13(2)16(18)17(20)19-10-8-15(9-11-19)12-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,18H2,1-2H3;1H
InChIKeyKBCYSCLKTRIUQF-UHFFFAOYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
(2S)-2-amino-1-[4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl]propan-1-one
CID 72839247
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride (CID 119262390) is 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride is CC(C)C(N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl.
What is the InChIKey of 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The InChIKey is KBCYSCLKTRIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-13(2)16(18)17(20)19-10-8-15(9-11-19)12-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,18H2,1-2H3;1H.
What are the key properties of 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride?
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).