4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile

C13H12N4O — CID 43288643

IUPAC4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#CCN(CC#N)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H12N4O/c14-5-7-17(8-6-15)10-13(18)12-3-1-11(9-16)2-4-12/h1-4,13,18H,7-8,10H2
InChIKeyBWUXGUVPVVEBEV-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.94
Rot. Bonds5

About 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile

4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile (PubChem CID 43288643) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
PubChem CID43288643
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#CCN(CC#N)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H12N4O/c14-5-7-17(8-6-15)10-13(18)12-3-1-11(9-16)2-4-12/h1-4,13,18H,7-8,10H2
InChIKeyBWUXGUVPVVEBEV-UHFFFAOYSA-N
XLogP0.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile
CID 107479680
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
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
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile (CID 43288643) is 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile is N#CCN(CC#N)CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile?
The InChIKey is BWUXGUVPVVEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-5-7-17(8-6-15)10-13(18)12-3-1-11(9-16)2-4-12/h1-4,13,18H,7-8,10H2.
What are the key properties of 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile?
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 43288643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).