(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C16H35Cl2N3O — CID 119851985

IUPAC(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C16H33N3O.2ClH/c1-6-18(7-2)12-13-8-10-19(11-9-13)15(20)14(17)16(3,4)5;;/h13-14H,6-12,17H2,1-5H3;2*1H/t14-;;/m1../s1
InChIKeyXZYDTBNHSJHSJJ-FMOMHUKBSA-N
MW356.38 g/mol
LogP2.78
Rot. Bonds5

About (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119851985) has the molecular formula C16H35Cl2N3O and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119851985
Molecular FormulaC16H35Cl2N3O
Molecular Weight356.38 g/mol
Exact Mass355.22
IUPAC Name(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C16H33N3O.2ClH/c1-6-18(7-2)12-13-8-10-19(11-9-13)15(20)14(17)16(3,4)5;;/h13-14H,6-12,17H2,1-5H3;2*1H/t14-;;/m1../s1
InChIKeyXZYDTBNHSJHSJJ-FMOMHUKBSA-N
XLogP2.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 54874457
(2S)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164403
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 54875819
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
3-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]butan-1-one
CID 54874480
(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
CID 119735035
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
1-[4-(diethylaminomethyl)piperidin-1-yl]propan-1-one
CID 60776234
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119851985) is (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CCN(CC)CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is XZYDTBNHSJHSJJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H33N3O.2ClH/c1-6-18(7-2)12-13-8-10-19(11-9-13)15(20)14(17)16(3,4)5;;/h13-14H,6-12,17H2,1-5H3;2*1H/t14-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 356.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119851985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).