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

C22H29Cl2NO3 — CID 110176655

IUPAC[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(=O)c1cccc(OCCCCCl)c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C22H28ClNO3.ClH/c1-17(22(26)18-8-3-2-4-9-18)24-14-12-21(25)19-10-7-11-20(16-19)27-15-6-5-13-23;/h2-4,7-11,16-17,22,24,26H,5-6,12-15H2,1H3;1H
InChIKeyDIQKUQJUYLOODC-UHFFFAOYSA-N
MW426.38 g/mol
LogP0.35
Rot. Bonds12

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

[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110176655) has the molecular formula C22H29Cl2NO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110176655
Molecular FormulaC22H29Cl2NO3
Molecular Weight426.38 g/mol
Exact Mass425.15
IUPAC Name[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(=O)c1cccc(OCCCCCl)c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C22H28ClNO3.ClH/c1-17(22(26)18-8-3-2-4-9-18)24-14-12-21(25)19-10-7-11-20(16-19)27-15-6-5-13-23;/h2-4,7-11,16-17,22,24,26H,5-6,12-15H2,1H3;1H
InChIKeyDIQKUQJUYLOODC-UHFFFAOYSA-N
XLogP0.35
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
CID 110180079
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
3-[[(1R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one
CID 6321246
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 5492951
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110179912
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110184860
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-3-(2-methylpropoxy)benzamide
CID 54856733

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110176655) is [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC(=O)c1cccc(OCCCCCl)c1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is DIQKUQJUYLOODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3.ClH/c1-17(22(26)18-8-3-2-4-9-18)24-14-12-21(25)19-10-7-11-20(16-19)27-15-6-5-13-23;/h2-4,7-11,16-17,22,24,26H,5-6,12-15H2,1H3;1H.
What are the key properties of [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 426.38 g/mol, XLogP of 0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110176655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).