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

C14H11ClN2O — CID 58022209

IUPAC2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H11ClN2O/c15-13-6-5-12(7-14(13)17)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyOIRRCMFIGPBTPA-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.37
Rot. Bonds3

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

2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile (PubChem CID 58022209) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
PubChem CID58022209
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H11ClN2O/c15-13-6-5-12(7-14(13)17)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyOIRRCMFIGPBTPA-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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Related Compounds

2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile (CID 58022209) is 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile?
The InChIKey is OIRRCMFIGPBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-13-6-5-12(7-14(13)17)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2.
What are the key properties of 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile?
2-[(3-amino-4-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 2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 58022209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).