4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile

C15H13ClN2O — CID 114478962

IUPAC4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1N
InChIInChI=1S/C15H13ClN2O/c1-10-6-11(8-17)2-3-12(10)9-19-15-5-4-13(16)7-14(15)18/h2-7H,9,18H2,1H3
InChIKeyZHUMDRYYICWKKB-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.68
Rot. Bonds3

About 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile

4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114478962) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114478962
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1N
InChIInChI=1S/C15H13ClN2O/c1-10-6-11(8-17)2-3-12(10)9-19-15-5-4-13(16)7-14(15)18/h2-7H,9,18H2,1H3
InChIKeyZHUMDRYYICWKKB-UHFFFAOYSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.68
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-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
5-chloro-2-[(2,4-dimethylphenyl)methoxy]aniline
CID 82133164
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65453921
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile (CID 114478962) is 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Cl)cc1N.
What is the InChIKey of 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is ZHUMDRYYICWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-6-11(8-17)2-3-12(10)9-19-15-5-4-13(16)7-14(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile?
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.68, 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-chlorophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).