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

C17H25ClN2O2 — CID 119437699

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-13(19)15-8-4-5-11-20(15)17(21)10-6-12-22-16-9-3-2-7-14(16)18/h2-3,7,9,13,15H,4-6,8,10-12,19H2,1H3
InChIKeyIMUFAWUAEJSKJL-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.23
Rot. Bonds6

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

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one (PubChem CID 119437699) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
PubChem CID119437699
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-13(19)15-8-4-5-11-20(15)17(21)10-6-12-22-16-9-3-2-7-14(16)18/h2-3,7,9,13,15H,4-6,8,10-12,19H2,1H3
InChIKeyIMUFAWUAEJSKJL-UHFFFAOYSA-N
XLogP3.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.23
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-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 119434513
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 119437251
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one (CID 119437699) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one is CC(N)C1CCCCN1C(=O)CCCOc1ccccc1Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The InChIKey is IMUFAWUAEJSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-13(19)15-8-4-5-11-20(15)17(21)10-6-12-22-16-9-3-2-7-14(16)18/h2-3,7,9,13,15H,4-6,8,10-12,19H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one has a molecular weight of 324.85 g/mol, XLogP of 3.23, 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-(2-chlorophenoxy)butan-1-one is sourced from PubChem (CID 119437699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).