4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile

C16H15ClN2O — CID 65453921

IUPAC4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(Cl)cc1N
InChIInChI=1S/C16H15ClN2O/c1-10-5-12(8-18)6-11(2)16(10)20-9-13-3-4-14(17)7-15(13)19/h3-7H,9,19H2,1-2H3
InChIKeyJTYMYMKVVWSUEA-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.99
Rot. Bonds3

About 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile

4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile (PubChem CID 65453921) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
PubChem CID65453921
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(Cl)cc1N
InChIInChI=1S/C16H15ClN2O/c1-10-5-12(8-18)6-11(2)16(10)20-9-13-3-4-14(17)7-15(13)19/h3-7H,9,19H2,1-2H3
InChIKeyJTYMYMKVVWSUEA-UHFFFAOYSA-N
XLogP3.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.99
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-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(4-chloro-2-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 79245492
4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 65472278
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
CID 112749374
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile (CID 65453921) is 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1ccc(Cl)cc1N.
What is the InChIKey of 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile?
The InChIKey is JTYMYMKVVWSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-5-12(8-18)6-11(2)16(10)20-9-13-3-4-14(17)7-15(13)19/h3-7H,9,19H2,1-2H3.
What are the key properties of 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile?
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).