1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

C17H25FN2O2 — CID 119435438

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O2/c1-13(19)16-5-2-3-11-20(16)17(21)6-4-12-22-15-9-7-14(18)8-10-15/h7-10,13,16H,2-6,11-12,19H2,1H3
InChIKeyLSRGOWXVDJFHIB-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds6

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (PubChem CID 119435438) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
PubChem CID119435438
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O2/c1-13(19)16-5-2-3-11-20(16)17(21)6-4-12-22-15-9-7-14(18)8-10-15/h7-10,13,16H,2-6,11-12,19H2,1H3
InChIKeyLSRGOWXVDJFHIB-UHFFFAOYSA-N
XLogP2.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.71
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-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119435674
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (CID 119435438) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is CC(N)C1CCCCN1C(=O)CCCOc1ccc(F)cc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The InChIKey is LSRGOWXVDJFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13(19)16-5-2-3-11-20(16)17(21)6-4-12-22-15-9-7-14(18)8-10-15/h7-10,13,16H,2-6,11-12,19H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 119435438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).