1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride

C17H27ClN2O — CID 119595885

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCCC(C(C)N)C1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-16(14-8-5-4-6-9-14)17(20)19-11-7-10-15(12-19)13(2)18;/h4-6,8-9,13,15-16H,3,7,10-12,18H2,1-2H3;1H
InChIKeyOEESCWMBAONVOV-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride (PubChem CID 119595885) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
PubChem CID119595885
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCCC(C(C)N)C1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-16(14-8-5-4-6-9-14)17(20)19-11-7-10-15(12-19)13(2)18;/h4-6,8-9,13,15-16H,3,7,10-12,18H2,1-2H3;1H
InChIKeyOEESCWMBAONVOV-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(diethylamino)-2-phenylethanone
CID 119594160
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 80669505
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
CID 119594274
1-[1-(1-phenylpropyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925499
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 124684153
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride (CID 119595885) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride is CCC(C(=O)N1CCCC(C(C)N)C1)c1ccccc1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The InChIKey is OEESCWMBAONVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-3-16(14-8-5-4-6-9-14)17(20)19-11-7-10-15(12-19)13(2)18;/h4-6,8-9,13,15-16H,3,7,10-12,18H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119595885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).