4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

C20H23BrN2O2 — CID 72792494

IUPAC4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCCC(O)(c1ccc(Br)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C20H23BrN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3
InChIKeyLPOLWFDRUDLTCL-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.39
Rot. Bonds7

About 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 72792494) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
PubChem CID72792494
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCCC(O)(c1ccc(Br)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C20H23BrN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3
InChIKeyLPOLWFDRUDLTCL-UHFFFAOYSA-N
XLogP3.39
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (CID 72792494) is 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is CN(C)CCCC(O)(c1ccc(Br)cc1)c1ccc(C#N)cc1CO.
What is the InChIKey of 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is LPOLWFDRUDLTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3.
What are the key properties of 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 403.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)-4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 72792494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).