2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide

C13H18N4O — CID 115465318

IUPAC2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide
SMILESCN(CCC#N)Cc1ccccc1CC(=O)NN
InChIInChI=1S/C13H18N4O/c1-17(8-4-7-14)10-12-6-3-2-5-11(12)9-13(18)16-15/h2-3,5-6H,4,8-10,15H2,1H3,(H,16,18)
InChIKeyQCDWMFXJPZQDMM-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.56
Rot. Bonds6

About 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide

2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide (PubChem CID 115465318) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide
PubChem CID115465318
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide
SMILESCN(CCC#N)Cc1ccccc1CC(=O)NN
InChIInChI=1S/C13H18N4O/c1-17(8-4-7-14)10-12-6-3-2-5-11(12)9-13(18)16-15/h2-3,5-6H,4,8-10,15H2,1H3,(H,16,18)
InChIKeyQCDWMFXJPZQDMM-UHFFFAOYSA-N
XLogP0.56
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.56
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

2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 115465383
2-[2-[(4-hydroxy-N-methylanilino)methyl]phenyl]acetohydrazide
CID 115465315
2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetohydrazide
CID 115465400
4-[[2-cyanoethyl(methyl)amino]methyl]-5-methylfuran-2-carbohydrazide
CID 63570132
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
2-[2-[[cyclopropylmethyl(propyl)amino]methyl]phenyl]acetohydrazide
CID 115465420
2-[2-[2-cyanoethyl(methyl)amino]ethoxy]benzohydrazide
CID 63570448
2-[2-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]acetohydrazide
CID 115465453
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 60690747
5-[[2-cyanoethyl(methyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 63570130
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60691148

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide?
The IUPAC name of 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide (CID 115465318) is 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide.
What is the SMILES notation for 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide?
The canonical SMILES for 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide is CN(CCC#N)Cc1ccccc1CC(=O)NN.
What is the InChIKey of 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide?
The InChIKey is QCDWMFXJPZQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(8-4-7-14)10-12-6-3-2-5-11(12)9-13(18)16-15/h2-3,5-6H,4,8-10,15H2,1H3,(H,16,18).
What are the key properties of 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide?
2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide has a molecular weight of 246.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide is sourced from PubChem (CID 115465318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).