3-[(4-iodoanilino)methyl]benzonitrile

C14H11IN2 — CID 28878768

IUPAC3-[(4-iodoanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(I)cc2)c1
InChIInChI=1S/C14H11IN2/c15-13-4-6-14(7-5-13)17-10-12-3-1-2-11(8-12)9-16/h1-8,17H,10H2
InChIKeyLHTLPCFXIJALNF-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.77
Rot. Bonds3

About 3-[(4-iodoanilino)methyl]benzonitrile

3-[(4-iodoanilino)methyl]benzonitrile (PubChem CID 28878768) has the molecular formula C14H11IN2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-[(4-iodoanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-iodoanilino)methyl]benzonitrile
PubChem CID28878768
Molecular FormulaC14H11IN2
Molecular Weight334.16 g/mol
Exact Mass334.00
IUPAC Name3-[(4-iodoanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(I)cc2)c1
InChIInChI=1S/C14H11IN2/c15-13-4-6-14(7-5-13)17-10-12-3-1-2-11(8-12)9-16/h1-8,17H,10H2
InChIKeyLHTLPCFXIJALNF-UHFFFAOYSA-N
XLogP3.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.77
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

4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 54864086

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodoanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-iodoanilino)methyl]benzonitrile (CID 28878768) is 3-[(4-iodoanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-iodoanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-iodoanilino)methyl]benzonitrile is N#Cc1cccc(CNc2ccc(I)cc2)c1.
What is the InChIKey of 3-[(4-iodoanilino)methyl]benzonitrile?
The InChIKey is LHTLPCFXIJALNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2/c15-13-4-6-14(7-5-13)17-10-12-3-1-2-11(8-12)9-16/h1-8,17H,10H2.
What are the key properties of 3-[(4-iodoanilino)methyl]benzonitrile?
3-[(4-iodoanilino)methyl]benzonitrile has a molecular weight of 334.16 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodoanilino)methyl]benzonitrile is sourced from PubChem (CID 28878768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).