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

C16H15IN2 — CID 65476778

IUPAC3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(I)cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C16H15IN2/c1-19(11-13-5-7-16(17)8-6-13)12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3
InChIKeyXEEWFAHVTQZGBG-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.79
Rot. Bonds4

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

3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile (PubChem CID 65476778) has the molecular formula C16H15IN2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
PubChem CID65476778
Molecular FormulaC16H15IN2
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC Name3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(I)cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C16H15IN2/c1-19(11-13-5-7-16(17)8-6-13)12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3
InChIKeyXEEWFAHVTQZGBG-UHFFFAOYSA-N
XLogP3.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzonitrile
CID 61370835
3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
CID 37421336
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile (CID 65476778) is 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile is CN(Cc1ccc(I)cc1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is XEEWFAHVTQZGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2/c1-19(11-13-5-7-16(17)8-6-13)12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3.
What are the key properties of 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile?
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 362.21 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 65476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).