4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile

C15H13IN2O — CID 66095649

IUPAC4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)cc1I
InChIInChI=1S/C15H13IN2O/c1-9-5-11(8-17)6-10(2)15(9)19-14-4-3-12(18)7-13(14)16/h3-7H,18H2,1-2H3
InChIKeyODLVHNQOADVYNC-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.15
Rot. Bonds2

About 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile

4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile (PubChem CID 66095649) has the molecular formula C15H13IN2O and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
PubChem CID66095649
Molecular FormulaC15H13IN2O
Molecular Weight364.19 g/mol
Exact Mass364.01
IUPAC Name4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)cc1I
InChIInChI=1S/C15H13IN2O/c1-9-5-11(8-17)6-10(2)15(9)19-14-4-3-12(18)7-13(14)16/h3-7H,18H2,1-2H3
InChIKeyODLVHNQOADVYNC-UHFFFAOYSA-N
XLogP4.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 65455245
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
4-(2,4-dimethylphenoxy)-3-iodoaniline
CID 66094612
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
4-amino-3-(4-cyano-2,6-dimethylphenoxy)benzamide
CID 65455237
4-(2-iodophenoxy)-3-methylbenzonitrile
CID 55219826
4-(2-fluoro-3-methylphenoxy)-3-iodoaniline
CID 107655538
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600
4-(2-chloro-4-methylphenoxy)-3-iodoaniline
CID 66094007
4-(2-amino-4-cyanophenoxy)-3,5-dimethylbenzamide
CID 65455621

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile (CID 66095649) is 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc(N)cc1I.
What is the InChIKey of 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is ODLVHNQOADVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O/c1-9-5-11(8-17)6-10(2)15(9)19-14-4-3-12(18)7-13(14)16/h3-7H,18H2,1-2H3.
What are the key properties of 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile?
4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 364.19 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 66095649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).