3-[2-(4-iodophenoxy)ethylamino]propanenitrile

C11H13IN2O — CID 144947038

IUPAC3-[2-(4-iodophenoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOc1ccc(I)cc1
InChIInChI=1S/C11H13IN2O/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,7-9H2
InChIKeyVRDWKISNAFHXAA-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(4-iodophenoxy)ethylamino]propanenitrile

3-[2-(4-iodophenoxy)ethylamino]propanenitrile (PubChem CID 144947038) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-[2-(4-iodophenoxy)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-iodophenoxy)ethylamino]propanenitrile
PubChem CID144947038
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name3-[2-(4-iodophenoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOc1ccc(I)cc1
InChIInChI=1S/C11H13IN2O/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,7-9H2
InChIKeyVRDWKISNAFHXAA-UHFFFAOYSA-N
XLogP2.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenoxypropylamino)butanenitrile
CID 60696999
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
N'-[2-[2-(4-iodophenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2280836
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
N-butyl-4-(4-iodophenoxy)butan-1-amine
CID 2247309
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
CID 13446506
3-(4-iodophenoxy)propanal
CID 54362023
4-iodo-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 60679168

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodophenoxy)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(4-iodophenoxy)ethylamino]propanenitrile (CID 144947038) is 3-[2-(4-iodophenoxy)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(4-iodophenoxy)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(4-iodophenoxy)ethylamino]propanenitrile is N#CCCNCCOc1ccc(I)cc1.
What is the InChIKey of 3-[2-(4-iodophenoxy)ethylamino]propanenitrile?
The InChIKey is VRDWKISNAFHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,7-9H2.
What are the key properties of 3-[2-(4-iodophenoxy)ethylamino]propanenitrile?
3-[2-(4-iodophenoxy)ethylamino]propanenitrile has a molecular weight of 316.14 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodophenoxy)ethylamino]propanenitrile is sourced from PubChem (CID 144947038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).