2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile

C15H13ClN2O — CID 55159990

IUPAC2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
SMILESCc1cc(Oc2cc(Cl)ccc2C#N)c(C)cc1N
InChIInChI=1S/C15H13ClN2O/c1-9-6-14(10(2)5-13(9)18)19-15-7-12(16)4-3-11(15)8-17/h3-7H,18H2,1-2H3
InChIKeyVNQUONSTQYEZCV-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.20
Rot. Bonds2

About 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile

2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile (PubChem CID 55159990) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
PubChem CID55159990
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
SMILESCc1cc(Oc2cc(Cl)ccc2C#N)c(C)cc1N
InChIInChI=1S/C15H13ClN2O/c1-9-6-14(10(2)5-13(9)18)19-15-7-12(16)4-3-11(15)8-17/h3-7H,18H2,1-2H3
InChIKeyVNQUONSTQYEZCV-UHFFFAOYSA-N
XLogP4.20
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.20
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-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
2-(2-amino-5-chlorophenoxy)-4-methoxybenzonitrile
CID 81302576
2-(4-chloro-2-methylphenoxy)benzonitrile
CID 29271397
2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
2-(2-amino-4-chlorophenoxy)-4-methoxybenzonitrile
CID 81302575
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170
4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
CID 114417482
4-chloro-2-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 63083316
2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
CID 114884583
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2-acetyl-4-aminophenoxy)-4-chlorobenzonitrile
CID 116541510

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile?
The IUPAC name of 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile (CID 55159990) is 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile?
The canonical SMILES for 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile is Cc1cc(Oc2cc(Cl)ccc2C#N)c(C)cc1N.
What is the InChIKey of 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile?
The InChIKey is VNQUONSTQYEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-9-6-14(10(2)5-13(9)18)19-15-7-12(16)4-3-11(15)8-17/h3-7H,18H2,1-2H3.
What are the key properties of 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile?
2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile has a molecular weight of 272.74 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile is sourced from PubChem (CID 55159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).