N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide

C11H13N3 — CID 10219732

IUPACN-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
SMILESC/C(=N\Cc1cccc(C)c1)NC#N
InChIInChI=1S/C11H13N3/c1-9-4-3-5-11(6-9)7-13-10(2)14-8-12/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyNXFKAKDFAWTHDZ-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.98
Rot. Bonds2

About N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide

N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide (PubChem CID 10219732) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
PubChem CID10219732
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC NameN-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
SMILESC/C(=N\Cc1cccc(C)c1)NC#N
InChIInChI=1S/C11H13N3/c1-9-4-3-5-11(6-9)7-13-10(2)14-8-12/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyNXFKAKDFAWTHDZ-UHFFFAOYSA-N
XLogP1.98
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088895
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
CID 20803122
N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088896
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
N-propan-2-yl-N'-[[3-[[1-(propan-2-ylamino)ethylideneamino]methyl]phenyl]methyl]ethanimidamide
CID 159070681
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
N-ethyl-N'-[(3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956795
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
N-cyano-N'-[(1S)-1-(2,4-dimethylphenyl)ethyl]ethanimidamide
CID 129362959

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide?
The IUPAC name of N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide (CID 10219732) is N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide.
What is the SMILES notation for N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide?
The canonical SMILES for N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide is C/C(=N\Cc1cccc(C)c1)NC#N.
What is the InChIKey of N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide?
The InChIKey is NXFKAKDFAWTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-9-4-3-5-11(6-9)7-13-10(2)14-8-12/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide?
N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide has a molecular weight of 187.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide is sourced from PubChem (CID 10219732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).