4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile

C15H13ClN2O2 — CID 107715917

IUPAC4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2c(N)cccc2Cl)ccc1C#N
InChIInChI=1S/C15H13ClN2O2/c1-19-14-7-10(5-6-11(14)8-17)9-20-15-12(16)3-2-4-13(15)18/h2-7H,9,18H2,1H3
InChIKeySOJIOSKFUIQHAC-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile

4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile (PubChem CID 107715917) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
PubChem CID107715917
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2c(N)cccc2Cl)ccc1C#N
InChIInChI=1S/C15H13ClN2O2/c1-19-14-7-10(5-6-11(14)8-17)9-20-15-12(16)3-2-4-13(15)18/h2-7H,9,18H2,1H3
InChIKeySOJIOSKFUIQHAC-UHFFFAOYSA-N
XLogP3.38
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19624482
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
3-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878154
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788603
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
4-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-2-methoxybenzonitrile
CID 106785823
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile (CID 107715917) is 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile is COc1cc(COc2c(N)cccc2Cl)ccc1C#N.
What is the InChIKey of 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile?
The InChIKey is SOJIOSKFUIQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-19-14-7-10(5-6-11(14)8-17)9-20-15-12(16)3-2-4-13(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile?
4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile has a molecular weight of 288.73 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).