4-(2-iodoanilino)butanenitrile

C10H11IN2 — CID 28876808

IUPAC4-(2-iodoanilino)butanenitrile
SMILESN#CCCCNc1ccccc1I
InChIInChI=1S/C10H11IN2/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6,13H,3-4,8H2
InChIKeyDGSHUYGRHSWBIS-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.01
Rot. Bonds4

About 4-(2-iodoanilino)butanenitrile

4-(2-iodoanilino)butanenitrile (PubChem CID 28876808) has the molecular formula C10H11IN2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-(2-iodoanilino)butanenitrile.

Molecular Properties

Compound Name4-(2-iodoanilino)butanenitrile
PubChem CID28876808
Molecular FormulaC10H11IN2
Molecular Weight286.12 g/mol
Exact Mass286.00
IUPAC Name4-(2-iodoanilino)butanenitrile
SMILESN#CCCCNc1ccccc1I
InChIInChI=1S/C10H11IN2/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6,13H,3-4,8H2
InChIKeyDGSHUYGRHSWBIS-UHFFFAOYSA-N
XLogP3.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-iodoanilino)butanenitrile 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-(2-iodoanilino)propanenitrile
CID 43082717
4-(2-benzylanilino)butanenitrile
CID 28578029
2-(2-iodoanilino)ethanol
CID 28978311
N-(3-ethoxypropyl)-2-iodoaniline
CID 65175161
3-(2-iodoanilino)butanenitrile
CID 60912965
4-(2-iodoanilino)-N-methylbutanamide
CID 63891619
3-(4-chloro-2-iodoanilino)propanenitrile
CID 107635283
4-(2-iodoanilino)butan-2-one
CID 71353813
2-iodo-N-(2-methylsulfonylethyl)aniline
CID 60917001
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
4-(3-cyanopropylamino)benzonitrile
CID 28582716
6-(3-cyanopropylamino)pyridine-2-carbonitrile
CID 130778540

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoanilino)butanenitrile?
The IUPAC name of 4-(2-iodoanilino)butanenitrile (CID 28876808) is 4-(2-iodoanilino)butanenitrile.
What is the SMILES notation for 4-(2-iodoanilino)butanenitrile?
The canonical SMILES for 4-(2-iodoanilino)butanenitrile is N#CCCCNc1ccccc1I.
What is the InChIKey of 4-(2-iodoanilino)butanenitrile?
The InChIKey is DGSHUYGRHSWBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6,13H,3-4,8H2.
What are the key properties of 4-(2-iodoanilino)butanenitrile?
4-(2-iodoanilino)butanenitrile has a molecular weight of 286.12 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoanilino)butanenitrile is sourced from PubChem (CID 28876808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).