4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile

C12H16N2O — CID 19025856

IUPAC4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
SMILESCN(C)CCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-14(2)8-7-12(15)11-5-3-10(9-13)4-6-11/h3-6,12,15H,7-8H2,1-2H3
InChIKeyZMPXIFFWYDANIS-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.54
Rot. Bonds4

About 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile

4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile (PubChem CID 19025856) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
PubChem CID19025856
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
SMILESCN(C)CCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-14(2)8-7-12(15)11-5-3-10(9-13)4-6-11/h3-6,12,15H,7-8H2,1-2H3
InChIKeyZMPXIFFWYDANIS-UHFFFAOYSA-N
XLogP1.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
4-(1-hydroxyhex-5-ynyl)benzonitrile
CID 114982853
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
CID 43295785
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
3-(dimethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073821
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
CID 69313646

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile?
The IUPAC name of 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile (CID 19025856) is 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile?
The canonical SMILES for 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile is CN(C)CCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile?
The InChIKey is ZMPXIFFWYDANIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14(2)8-7-12(15)11-5-3-10(9-13)4-6-11/h3-6,12,15H,7-8H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile?
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile is sourced from PubChem (CID 19025856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).