1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride

C23H34ClNO2 — CID 57497649

IUPAC1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCCCc1ccccc1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-24(2)18-22(25)19-26-23-17-11-10-16-21(23)15-9-4-3-6-12-20-13-7-5-8-14-20;/h5,7-8,10-11,13-14,16-17,22,25H,3-4,6,9,12,15,18-19H2,1-2H3;1H
InChIKeyKEBGBKKCUKTFKY-UHFFFAOYSA-N
MW391.98 g/mol
LogP4.76
Rot. Bonds12

About 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride

1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride (PubChem CID 57497649) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
PubChem CID57497649
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC Name1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCCCc1ccccc1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-24(2)18-22(25)19-26-23-17-11-10-16-21(23)15-9-4-3-6-12-20-13-7-5-8-14-20;/h5,7-8,10-11,13-14,16-17,22,25H,3-4,6,9,12,15,18-19H2,1-2H3;1H
InChIKeyKEBGBKKCUKTFKY-UHFFFAOYSA-N
XLogP4.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.98
LogP ≤ 54.76
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-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
CID 19424022
1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
CID 19423958
1-(dimethylamino)-5-phenylpentan-2-ol
CID 79087865
1-(2-octylphenoxy)propan-2-ol
CID 142740915
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride
CID 10833606
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 21124907
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride (CID 57497649) is 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride is CN(C)CC(O)COc1ccccc1CCCCCCc1ccccc1.Cl.
What is the InChIKey of 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride?
The InChIKey is KEBGBKKCUKTFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.ClH/c1-24(2)18-22(25)19-26-23-17-11-10-16-21(23)15-9-4-3-6-12-20-13-7-5-8-14-20;/h5,7-8,10-11,13-14,16-17,22,25H,3-4,6,9,12,15,18-19H2,1-2H3;1H.
What are the key properties of 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride?
1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride has a molecular weight of 391.98 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 57497649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).