5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile

C14H11ClN2O — CID 62670401

IUPAC5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2ccc(N)cc2C#N)c(Cl)c1
InChIInChI=1S/C14H11ClN2O/c1-9-2-4-14(12(15)6-9)18-13-5-3-11(17)7-10(13)8-16/h2-7H,17H2,1H3
InChIKeySWTMMKQRDXWRTN-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.89
Rot. Bonds2

About 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile

5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile (PubChem CID 62670401) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
PubChem CID62670401
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2ccc(N)cc2C#N)c(Cl)c1
InChIInChI=1S/C14H11ClN2O/c1-9-2-4-14(12(15)6-9)18-13-5-3-11(17)7-10(13)8-16/h2-7H,17H2,1H3
InChIKeySWTMMKQRDXWRTN-UHFFFAOYSA-N
XLogP3.89
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.89
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

2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 61296742
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
4-(2-chloro-4-methylphenoxy)-3-iodoaniline
CID 66094007
5-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
CID 61298397
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
CID 63514488

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile (CID 62670401) is 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile is Cc1ccc(Oc2ccc(N)cc2C#N)c(Cl)c1.
What is the InChIKey of 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile?
The InChIKey is SWTMMKQRDXWRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-2-4-14(12(15)6-9)18-13-5-3-11(17)7-10(13)8-16/h2-7H,17H2,1H3.
What are the key properties of 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile?
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile is sourced from PubChem (CID 62670401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).