(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride

C12H23ClN2O — CID 132970517

IUPAC(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride
SMILESC/C=C(\C)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C12H22N2O.ClH/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13;/h4,10-11H,5-8,13H2,1-3H3;1H/b9-4+;
InChIKeyATSUSNHAOJAFHQ-JOKMOOFLSA-N
MW246.78 g/mol
LogP1.96
Rot. Bonds2

About (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride

(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride (PubChem CID 132970517) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride
PubChem CID132970517
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride
SMILESC/C=C(\C)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C12H22N2O.ClH/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13;/h4,10-11H,5-8,13H2,1-3H3;1H/b9-4+;
InChIKeyATSUSNHAOJAFHQ-JOKMOOFLSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
CID 99702679
(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
CID 112630556
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one;hydrochloride
CID 119594099
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
[3-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119594774
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(cyclopentylmethyl)pentan-1-one;hydrochloride
CID 119594215
[3-(1-aminoethyl)piperidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 119595332

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride (CID 132970517) is (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride is C/C=C(\C)C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride?
The InChIKey is ATSUSNHAOJAFHQ-JOKMOOFLSA-N. The full InChI is InChI=1S/C12H22N2O.ClH/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13;/h4,10-11H,5-8,13H2,1-3H3;1H/b9-4+;.
What are the key properties of (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride?
(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride has a molecular weight of 246.78 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride is sourced from PubChem (CID 132970517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).