3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile

C16H15IN2 — CID 65479429

IUPAC3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C16H15IN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2
InChIKeyDZDYAOMKHASRPW-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.21
Rot. Bonds5

About 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile

3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile (PubChem CID 65479429) has the molecular formula C16H15IN2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
PubChem CID65479429
Molecular FormulaC16H15IN2
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC Name3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C16H15IN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2
InChIKeyDZDYAOMKHASRPW-UHFFFAOYSA-N
XLogP4.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile (CID 65479429) is 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile is N#CCCN(Cc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile?
The InChIKey is DZDYAOMKHASRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile?
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile has a molecular weight of 362.21 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 65479429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).