1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride

C16H23BrClFN2O2 — CID 119518608

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C16H22BrFN2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-15-4-3-13(18)9-14(15)17;/h3-4,9-12H,5-8,19H2,1-2H3;1H
InChIKeyFHIQCTBKVXQCBX-UHFFFAOYSA-N
MW409.73 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride (PubChem CID 119518608) has the molecular formula C16H23BrClFN2O2 and a molecular weight of 409.73 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
PubChem CID119518608
Molecular FormulaC16H23BrClFN2O2
Molecular Weight409.73 g/mol
Exact Mass408.06
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C16H22BrFN2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-15-4-3-13(18)9-14(15)17;/h3-4,9-12H,5-8,19H2,1-2H3;1H
InChIKeyFHIQCTBKVXQCBX-UHFFFAOYSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride
CID 119517558
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one
CID 119517559
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 51953347
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
CID 55562209
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119520564

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride (CID 119518608) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(F)cc1Br)C(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride?
The InChIKey is FHIQCTBKVXQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-15-4-3-13(18)9-14(15)17;/h3-4,9-12H,5-8,19H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride has a molecular weight of 409.73 g/mol, XLogP of 3.36, 4 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]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119518608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).