4-[(3-iodo-4-methylanilino)methyl]benzonitrile

C15H13IN2 — CID 43230322

IUPAC4-[(3-iodo-4-methylanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)cc1I
InChIInChI=1S/C15H13IN2/c1-11-2-7-14(8-15(11)16)18-10-13-5-3-12(9-17)4-6-13/h2-8,18H,10H2,1H3
InChIKeyIBAOSSNXORPSPT-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.08
Rot. Bonds3

About 4-[(3-iodo-4-methylanilino)methyl]benzonitrile

4-[(3-iodo-4-methylanilino)methyl]benzonitrile (PubChem CID 43230322) has the molecular formula C15H13IN2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[(3-iodo-4-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-iodo-4-methylanilino)methyl]benzonitrile
PubChem CID43230322
Molecular FormulaC15H13IN2
Molecular Weight348.19 g/mol
Exact Mass348.01
IUPAC Name4-[(3-iodo-4-methylanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)cc1I
InChIInChI=1S/C15H13IN2/c1-11-2-7-14(8-15(11)16)18-10-13-5-3-12(9-17)4-6-13/h2-8,18H,10H2,1H3
InChIKeyIBAOSSNXORPSPT-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43230338
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-(anilinomethyl)benzonitrile
CID 11148468
4-[[(5-methyl-3-pyridinyl)amino]methyl]benzonitrile
CID 113278299
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
4-[(4-methyl-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 27056917
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
3-iodo-N-[(6-methoxy-3-pyridinyl)methyl]-4-methylaniline
CID 114936508

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodo-4-methylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(3-iodo-4-methylanilino)methyl]benzonitrile (CID 43230322) is 4-[(3-iodo-4-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-iodo-4-methylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-iodo-4-methylanilino)methyl]benzonitrile is Cc1ccc(NCc2ccc(C#N)cc2)cc1I.
What is the InChIKey of 4-[(3-iodo-4-methylanilino)methyl]benzonitrile?
The InChIKey is IBAOSSNXORPSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2/c1-11-2-7-14(8-15(11)16)18-10-13-5-3-12(9-17)4-6-13/h2-8,18H,10H2,1H3.
What are the key properties of 4-[(3-iodo-4-methylanilino)methyl]benzonitrile?
4-[(3-iodo-4-methylanilino)methyl]benzonitrile has a molecular weight of 348.19 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodo-4-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 43230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).