2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile

C13H17IN2O — CID 20825403

IUPAC2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile
SMILESCC(C)(C)NC(C#N)Cc1ccc(O)c(I)c1
InChIInChI=1S/C13H17IN2O/c1-13(2,3)16-10(8-15)6-9-4-5-12(17)11(14)7-9/h4-5,7,10,16-17H,6H2,1-3H3
InChIKeyQTUOYEJGKRHBLV-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.82
Rot. Bonds3

About 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile

2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile (PubChem CID 20825403) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile
PubChem CID20825403
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile
SMILESCC(C)(C)NC(C#N)Cc1ccc(O)c(I)c1
InChIInChI=1S/C13H17IN2O/c1-13(2,3)16-10(8-15)6-9-4-5-12(17)11(14)7-9/h4-5,7,10,16-17H,6H2,1-3H3
InChIKeyQTUOYEJGKRHBLV-UHFFFAOYSA-N
XLogP2.82
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile?
The IUPAC name of 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile (CID 20825403) is 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile?
The canonical SMILES for 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile is CC(C)(C)NC(C#N)Cc1ccc(O)c(I)c1.
What is the InChIKey of 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile?
The InChIKey is QTUOYEJGKRHBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-13(2,3)16-10(8-15)6-9-4-5-12(17)11(14)7-9/h4-5,7,10,16-17H,6H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile?
2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile has a molecular weight of 344.20 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile is sourced from PubChem (CID 20825403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).