4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile

C13H19N3O — CID 112514381

IUPAC4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
SMILESCNCCC(O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H19N3O/c1-15-8-7-13(17)10-16(2)12-5-3-11(9-14)4-6-12/h3-6,13,15,17H,7-8,10H2,1-2H3
InChIKeyFZAHUDDRYQZNLS-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.96
Rot. Bonds6

About 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile

4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile (PubChem CID 112514381) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
PubChem CID112514381
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
SMILESCNCCC(O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H19N3O/c1-15-8-7-13(17)10-16(2)12-5-3-11(9-14)4-6-12/h3-6,13,15,17H,7-8,10H2,1-2H3
InChIKeyFZAHUDDRYQZNLS-UHFFFAOYSA-N
XLogP0.96
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514513
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514805
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile
CID 103070433
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
CID 62970802
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile (CID 112514381) is 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile is CNCCC(O)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile?
The InChIKey is FZAHUDDRYQZNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-8-7-13(17)10-16(2)12-5-3-11(9-14)4-6-12/h3-6,13,15,17H,7-8,10H2,1-2H3.
What are the key properties of 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile?
4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile is sourced from PubChem (CID 112514381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).