4-[(3-iodophenyl)methylamino]benzonitrile

C14H11IN2 — CID 114282750

IUPAC4-[(3-iodophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(I)c2)cc1
InChIInChI=1S/C14H11IN2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-8,17H,10H2
InChIKeyKBMFWFWLNCFFQI-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.77
Rot. Bonds3

About 4-[(3-iodophenyl)methylamino]benzonitrile

4-[(3-iodophenyl)methylamino]benzonitrile (PubChem CID 114282750) has the molecular formula C14H11IN2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-[(3-iodophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-iodophenyl)methylamino]benzonitrile
PubChem CID114282750
Molecular FormulaC14H11IN2
Molecular Weight334.16 g/mol
Exact Mass334.00
IUPAC Name4-[(3-iodophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(I)c2)cc1
InChIInChI=1S/C14H11IN2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-8,17H,10H2
InChIKeyKBMFWFWLNCFFQI-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'}

Analyze 4-[(3-iodophenyl)methylamino]benzonitrile 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

3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[(4-cyanoanilino)methyl]benzenesulfonamide
CID 122157812
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 63881092
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
N-[(3-fluorophenyl)methyl]-3-iodoaniline
CID 28879212

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodophenyl)methylamino]benzonitrile?
The IUPAC name of 4-[(3-iodophenyl)methylamino]benzonitrile (CID 114282750) is 4-[(3-iodophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(3-iodophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(3-iodophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cccc(I)c2)cc1.
What is the InChIKey of 4-[(3-iodophenyl)methylamino]benzonitrile?
The InChIKey is KBMFWFWLNCFFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-8,17H,10H2.
What are the key properties of 4-[(3-iodophenyl)methylamino]benzonitrile?
4-[(3-iodophenyl)methylamino]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 4-[(3-iodophenyl)methylamino]benzonitrile is sourced from PubChem (CID 114282750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).