2-amino-3-(4-iodophenyl)propanenitrile

C9H9IN2 — CID 67269267

IUPAC2-amino-3-(4-iodophenyl)propanenitrile
SMILESN#CC(N)Cc1ccc(I)cc1
InChIInChI=1S/C9H9IN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5,12H2
InChIKeyMXBCNZCKVJIGTN-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.68
Rot. Bonds2

About 2-amino-3-(4-iodophenyl)propanenitrile

2-amino-3-(4-iodophenyl)propanenitrile (PubChem CID 67269267) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 2-amino-3-(4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-iodophenyl)propanenitrile
PubChem CID67269267
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name2-amino-3-(4-iodophenyl)propanenitrile
SMILESN#CC(N)Cc1ccc(I)cc1
InChIInChI=1S/C9H9IN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5,12H2
InChIKeyMXBCNZCKVJIGTN-UHFFFAOYSA-N
XLogP1.68
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 51.68
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

2-amino-3-(4-fluorophenyl)propanenitrile
CID 45090820
(2S)-2-amino-3-(4-hydroxyphenyl)propanenitrile
CID 69314072
2-[(4-iodophenyl)methyl]propanedinitrile
CID 89255539
1,2-bis(4-iodophenyl)ethanamine
CID 115863933
(2S)-2-amino-3-(4-pyridin-3-ylphenyl)propanenitrile
CID 68774707
2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile
CID 174965029
2-amino-3-(4-hydroxy-3-methylphenyl)propanenitrile;ethane
CID 142227423
1-(4-iodophenyl)pentan-2-amine
CID 65478921
1-(4-iodophenyl)-3,4-dimethylpentan-2-amine
CID 115864367
1-(4-iodophenyl)-3-pyridin-4-ylpropan-2-amine
CID 65476489
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(2-adamantyl)-2-(4-iodophenyl)ethanamine
CID 115864147

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-iodophenyl)propanenitrile?
The IUPAC name of 2-amino-3-(4-iodophenyl)propanenitrile (CID 67269267) is 2-amino-3-(4-iodophenyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(4-iodophenyl)propanenitrile?
The canonical SMILES for 2-amino-3-(4-iodophenyl)propanenitrile is N#CC(N)Cc1ccc(I)cc1.
What is the InChIKey of 2-amino-3-(4-iodophenyl)propanenitrile?
The InChIKey is MXBCNZCKVJIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5,12H2.
What are the key properties of 2-amino-3-(4-iodophenyl)propanenitrile?
2-amino-3-(4-iodophenyl)propanenitrile has a molecular weight of 272.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-iodophenyl)propanenitrile is sourced from PubChem (CID 67269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).