[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C18H21BrClNO2 — CID 110175523

IUPAC[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(=O)c1ccc(Br)cc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H20BrNO2.ClH/c1-13(18(22)15-5-3-2-4-6-15)20-12-11-17(21)14-7-9-16(19)10-8-14;/h2-10,13,18,20,22H,11-12H2,1H3;1H
InChIKeyODPKCLDEAJDZJK-UHFFFAOYSA-N
MW398.73 g/mol
LogP-0.29
Rot. Bonds7

About [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110175523) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110175523
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Name[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(=O)c1ccc(Br)cc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H20BrNO2.ClH/c1-13(18(22)15-5-3-2-4-6-15)20-12-11-17(21)14-7-9-16(19)10-8-14;/h2-10,13,18,20,22H,11-12H2,1H3;1H
InChIKeyODPKCLDEAJDZJK-UHFFFAOYSA-N
XLogP-0.29
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139082701
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
CID 110177366
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110175523) is [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC(=O)c1ccc(Br)cc1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is ODPKCLDEAJDZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2.ClH/c1-13(18(22)15-5-3-2-4-6-15)20-12-11-17(21)14-7-9-16(19)10-8-14;/h2-10,13,18,20,22H,11-12H2,1H3;1H.
What are the key properties of [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 398.73 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110175523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).