1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride

C17H26ClNO3 — CID 14820084

IUPAC1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCCCCN(C)C.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-5-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-6-9-18(3)4;/h5,11-12,20H,1,6-10H2,2-4H3;1H
InChIKeyPUHSRVMKKRLYLL-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.47
Rot. Bonds9

About 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride

1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride (PubChem CID 14820084) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride
PubChem CID14820084
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCCCCN(C)C.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-5-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-6-9-18(3)4;/h5,11-12,20H,1,6-10H2,2-4H3;1H
InChIKeyPUHSRVMKKRLYLL-UHFFFAOYSA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
CID 54151308
4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 14820072
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
N-[3-(dimethylamino)propyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21173960
5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
N,N-dimethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2183688
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride (CID 14820084) is 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride is C=CCc1cc(C(C)=O)c(O)cc1OCCCCN(C)C.Cl.
What is the InChIKey of 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride?
The InChIKey is PUHSRVMKKRLYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-5-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-6-9-18(3)4;/h5,11-12,20H,1,6-10H2,2-4H3;1H.
What are the key properties of 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride?
1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride is sourced from PubChem (CID 14820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).