3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride

C20H24ClFN2O2 — CID 175764956

IUPAC3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
SMILESCc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(O)c1C#N.Cl
InChIInChI=1S/C20H23FN2O2.ClH/c1-14-5-10-18(19(24)17(14)13-22)20(25,11-4-12-23(2)3)15-6-8-16(21)9-7-15;/h5-10,24-25H,4,11-12H2,1-3H3;1H
InChIKeyZOZBMXZIDTYINU-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride

3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride (PubChem CID 175764956) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
PubChem CID175764956
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
SMILESCc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(O)c1C#N.Cl
InChIInChI=1S/C20H23FN2O2.ClH/c1-14-5-10-18(19(24)17(14)13-22)20(25,11-4-12-23(2)3)15-6-8-16(21)9-7-15;/h5-10,24-25H,4,11-12H2,1-3H3;1H
InChIKeyZOZBMXZIDTYINU-UHFFFAOYSA-N
XLogP3.71
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
CID 174593138
CID 174593138
1,1-bis(4-chlorophenyl)-4-(dimethylamino)butan-1-ol
CID 52946911
4-(dimethylamino)-1-phenyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 163905024

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride?
The IUPAC name of 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride (CID 175764956) is 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride?
The canonical SMILES for 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride is Cc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(O)c1C#N.Cl.
What is the InChIKey of 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride?
The InChIKey is ZOZBMXZIDTYINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.ClH/c1-14-5-10-18(19(24)17(14)13-22)20(25,11-4-12-23(2)3)15-6-8-16(21)9-7-15;/h5-10,24-25H,4,11-12H2,1-3H3;1H.
What are the key properties of 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride?
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 175764956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).