N'-benzyl-N-cyano-4-methylbenzenecarboximidamide

C16H15N3 — CID 4194870

IUPACN'-benzyl-N-cyano-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(=N/Cc2ccccc2)NC#N)cc1
InChIInChI=1S/C16H15N3/c1-13-7-9-15(10-8-13)16(19-12-17)18-11-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)
InChIKeyXNRBSABIAYEWDN-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.01
Rot. Bonds3

About N'-benzyl-N-cyano-4-methylbenzenecarboximidamide

N'-benzyl-N-cyano-4-methylbenzenecarboximidamide (PubChem CID 4194870) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is N'-benzyl-N-cyano-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-cyano-4-methylbenzenecarboximidamide
PubChem CID4194870
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC NameN'-benzyl-N-cyano-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(=N/Cc2ccccc2)NC#N)cc1
InChIInChI=1S/C16H15N3/c1-13-7-9-15(10-8-13)16(19-12-17)18-11-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)
InChIKeyXNRBSABIAYEWDN-UHFFFAOYSA-N
XLogP3.01
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-cyano-4-methylbenzenecarboximidamide?
The IUPAC name of N'-benzyl-N-cyano-4-methylbenzenecarboximidamide (CID 4194870) is N'-benzyl-N-cyano-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-cyano-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-cyano-4-methylbenzenecarboximidamide is Cc1ccc(/C(=N/Cc2ccccc2)NC#N)cc1.
What is the InChIKey of N'-benzyl-N-cyano-4-methylbenzenecarboximidamide?
The InChIKey is XNRBSABIAYEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c1-13-7-9-15(10-8-13)16(19-12-17)18-11-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of N'-benzyl-N-cyano-4-methylbenzenecarboximidamide?
N'-benzyl-N-cyano-4-methylbenzenecarboximidamide has a molecular weight of 249.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-cyano-4-methylbenzenecarboximidamide is sourced from PubChem (CID 4194870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).