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

C20H25FN2O2 — CID 143923918

IUPAC4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
SMILESCN(C)CCCC(O)c1ccc(C#N)cc1CO.Fc1ccccc1
InChIInChI=1S/C14H20N2O2.C6H5F/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17;7-6-4-2-1-3-5-6/h5-6,8,14,17-18H,3-4,7,10H2,1-2H3;1-5H
InChIKeyKHSRPNVLNBWUKW-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.25
Rot. Bonds6

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

4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene (PubChem CID 143923918) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
PubChem CID143923918
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
SMILESCN(C)CCCC(O)c1ccc(C#N)cc1CO.Fc1ccccc1
InChIInChI=1S/C14H20N2O2.C6H5F/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17;7-6-4-2-1-3-5-6/h5-6,8,14,17-18H,3-4,7,10H2,1-2H3;1-5H
InChIKeyKHSRPNVLNBWUKW-UHFFFAOYSA-N
XLogP3.25
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.25
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-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
CID 121230749
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
4-[1-(4-fluorophenyl)-3-piperidin-1-ylpropyl]-3-(hydroxymethyl)benzonitrile
CID 142243331
1-(2,4-difluorophenyl)-3-(dimethylamino)propan-1-ol
CID 83810140
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile
CID 169438752
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene?
The IUPAC name of 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene (CID 143923918) is 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene.
What is the SMILES notation for 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene?
The canonical SMILES for 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene is CN(C)CCCC(O)c1ccc(C#N)cc1CO.Fc1ccccc1.
What is the InChIKey of 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene?
The InChIKey is KHSRPNVLNBWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C6H5F/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17;7-6-4-2-1-3-5-6/h5-6,8,14,17-18H,3-4,7,10H2,1-2H3;1-5H.
What are the key properties of 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene?
4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene has a molecular weight of 344.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene is sourced from PubChem (CID 143923918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).