1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride

C25H32ClNO2 — CID 19423958

IUPAC1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C25H31NO2.ClH/c1-26(2)18-24(27)19-28-25-14-8-7-12-22(25)11-4-3-9-20-15-16-21-10-5-6-13-23(21)17-20;/h5-8,10,12-17,24,27H,3-4,9,11,18-19H2,1-2H3;1H
InChIKeyKOUOJVLZFUFANB-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.13
Rot. Bonds10

About 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride

1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride (PubChem CID 19423958) has the molecular formula C25H32ClNO2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
PubChem CID19423958
Molecular FormulaC25H32ClNO2
Molecular Weight413.99 g/mol
Exact Mass413.21
IUPAC Name1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C25H31NO2.ClH/c1-26(2)18-24(27)19-28-25-14-8-7-12-22(25)11-4-3-9-20-15-16-21-10-5-6-13-23(21)17-20;/h5-8,10,12-17,24,27H,3-4,9,11,18-19H2,1-2H3;1H
InChIKeyKOUOJVLZFUFANB-UHFFFAOYSA-N
XLogP5.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.13
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-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
CID 57497649
1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
CID 19424022
6-naphthalen-2-ylhexan-2-ol
CID 19933710
[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride
CID 10833606
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
1-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxyhexan-1-ol
CID 146438482
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
1-(2-octylphenoxy)propan-2-ol
CID 142740915
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
(2R)-4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 146423848

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride (CID 19423958) is 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride is CN(C)CC(O)COc1ccccc1CCCCc1ccc2ccccc2c1.Cl.
What is the InChIKey of 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride?
The InChIKey is KOUOJVLZFUFANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2.ClH/c1-26(2)18-24(27)19-28-25-14-8-7-12-22(25)11-4-3-9-20-15-16-21-10-5-6-13-23(21)17-20;/h5-8,10,12-17,24,27H,3-4,9,11,18-19H2,1-2H3;1H.
What are the key properties of 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride?
1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride has a molecular weight of 413.99 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 19423958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).