4-amino-3-(2,5-dimethylphenoxy)benzonitrile

C15H14N2O — CID 113444292

IUPAC4-amino-3-(2,5-dimethylphenoxy)benzonitrile
SMILESCc1ccc(C)c(Oc2cc(C#N)ccc2N)c1
InChIInChI=1S/C15H14N2O/c1-10-3-4-11(2)14(7-10)18-15-8-12(9-16)5-6-13(15)17/h3-8H,17H2,1-2H3
InChIKeyHSFVQPFBEPZLPN-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.55
Rot. Bonds2

About 4-amino-3-(2,5-dimethylphenoxy)benzonitrile

4-amino-3-(2,5-dimethylphenoxy)benzonitrile (PubChem CID 113444292) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-amino-3-(2,5-dimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2,5-dimethylphenoxy)benzonitrile
PubChem CID113444292
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-amino-3-(2,5-dimethylphenoxy)benzonitrile
SMILESCc1ccc(C)c(Oc2cc(C#N)ccc2N)c1
InChIInChI=1S/C15H14N2O/c1-10-3-4-11(2)14(7-10)18-15-8-12(9-16)5-6-13(15)17/h3-8H,17H2,1-2H3
InChIKeyHSFVQPFBEPZLPN-UHFFFAOYSA-N
XLogP3.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
CID 104712581
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2-amino-5-methylphenoxy)-6-methylpyridine-4-carbonitrile
CID 114769786
4-amino-3-[(5-methyl-1H-pyrazol-3-yl)oxy]benzonitrile
CID 104712741
3-(8-aminoquinolin-5-yl)oxy-4-methylbenzonitrile
CID 107655230
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,5-dimethylphenoxy)benzonitrile?
The IUPAC name of 4-amino-3-(2,5-dimethylphenoxy)benzonitrile (CID 113444292) is 4-amino-3-(2,5-dimethylphenoxy)benzonitrile.
What is the SMILES notation for 4-amino-3-(2,5-dimethylphenoxy)benzonitrile?
The canonical SMILES for 4-amino-3-(2,5-dimethylphenoxy)benzonitrile is Cc1ccc(C)c(Oc2cc(C#N)ccc2N)c1.
What is the InChIKey of 4-amino-3-(2,5-dimethylphenoxy)benzonitrile?
The InChIKey is HSFVQPFBEPZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-10-3-4-11(2)14(7-10)18-15-8-12(9-16)5-6-13(15)17/h3-8H,17H2,1-2H3.
What are the key properties of 4-amino-3-(2,5-dimethylphenoxy)benzonitrile?
4-amino-3-(2,5-dimethylphenoxy)benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dimethylphenoxy)benzonitrile is sourced from PubChem (CID 113444292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).