3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide

C13H18N4O — CID 63583351

IUPAC3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide
SMILESCC(CC(=O)NN)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N4O/c1-10(6-13(18)16-15)17(2)9-12-5-3-4-11(7-12)8-14/h3-5,7,10H,6,9,15H2,1-2H3,(H,16,18)
InChIKeyIXMVWDNYVGPMOK-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.76
Rot. Bonds5

About 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide

3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide (PubChem CID 63583351) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide
PubChem CID63583351
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide
SMILESCC(CC(=O)NN)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N4O/c1-10(6-13(18)16-15)17(2)9-12-5-3-4-11(7-12)8-14/h3-5,7,10H,6,9,15H2,1-2H3,(H,16,18)
InChIKeyIXMVWDNYVGPMOK-UHFFFAOYSA-N
XLogP0.76
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(methyl)amino]butanehydrazide
CID 63568867
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
3-[methyl(pyridin-4-ylmethyl)amino]butanehydrazide
CID 63571998
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
3-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573622
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carbohydrazide
CID 63585765

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide?
The IUPAC name of 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide (CID 63583351) is 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide?
The canonical SMILES for 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide is CC(CC(=O)NN)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide?
The InChIKey is IXMVWDNYVGPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(6-13(18)16-15)17(2)9-12-5-3-4-11(7-12)8-14/h3-5,7,10H,6,9,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide?
3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide has a molecular weight of 246.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide is sourced from PubChem (CID 63583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).