1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride

C17H26ClFN2O2 — CID 119517972

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
SMILESCC(N)C1CCN(C(=O)CCCOc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C17H25FN2O2.ClH/c1-13(19)14-8-10-20(11-9-14)17(21)3-2-12-22-16-6-4-15(18)5-7-16;/h4-7,13-14H,2-3,8-12,19H2,1H3;1H
InChIKeyPVKKICJPVSTEAZ-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride (PubChem CID 119517972) has the molecular formula C17H26ClFN2O2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
PubChem CID119517972
Molecular FormulaC17H26ClFN2O2
Molecular Weight344.86 g/mol
Exact Mass344.17
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
SMILESCC(N)C1CCN(C(=O)CCCOc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C17H25FN2O2.ClH/c1-13(19)14-8-10-20(11-9-14)17(21)3-2-12-22-16-6-4-15(18)5-7-16;/h4-7,13-14H,2-3,8-12,19H2,1H3;1H
InChIKeyPVKKICJPVSTEAZ-UHFFFAOYSA-N
XLogP2.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119517254
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
N-[4-[4-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluorobenzamide;hydrochloride
CID 119517736
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119520572
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119373343
4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride (CID 119517972) is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride is CC(N)C1CCN(C(=O)CCCOc2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The InChIKey is PVKKICJPVSTEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2.ClH/c1-13(19)14-8-10-20(11-9-14)17(21)3-2-12-22-16-6-4-15(18)5-7-16;/h4-7,13-14H,2-3,8-12,19H2,1H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride has a molecular weight of 344.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119517972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).