1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride

C17H26ClFN2O — CID 119520970

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)c1ccccc1F.Cl
InChIInChI=1S/C17H25FN2O.ClH/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-9-7-14(8-10-20)13(2)19;/h3-6,12-14H,7-11,19H2,1-2H3;1H
InChIKeySTQBEAATFGWLBC-UHFFFAOYSA-N
MW328.86 g/mol
LogP3.33
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 119520970) has the molecular formula C17H26ClFN2O and a molecular weight of 328.86 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
PubChem CID119520970
Molecular FormulaC17H26ClFN2O
Molecular Weight328.86 g/mol
Exact Mass328.17
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)c1ccccc1F.Cl
InChIInChI=1S/C17H25FN2O.ClH/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-9-7-14(8-10-20)13(2)19;/h3-6,12-14H,7-11,19H2,1-2H3;1H
InChIKeySTQBEAATFGWLBC-UHFFFAOYSA-N
XLogP3.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119664692
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175510
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119517719
1-[4-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119518372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride (CID 119520970) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride is CC(CC(=O)N1CCC(C(C)N)CC1)c1ccccc1F.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is STQBEAATFGWLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O.ClH/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-9-7-14(8-10-20)13(2)19;/h3-6,12-14H,7-11,19H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 328.86 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 119520970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).