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

C14H11ClN2O — CID 24694287

IUPAC3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyBSGKTALOSUPRCT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.37
Rot. Bonds3

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

3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile (PubChem CID 24694287) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile
PubChem CID24694287
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyBSGKTALOSUPRCT-UHFFFAOYSA-N
XLogP3.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile (CID 24694287) is 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2ccc(N)cc2Cl)c1.
What is the InChIKey of 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile?
The InChIKey is BSGKTALOSUPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2.
What are the key properties of 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile?
3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 24694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).