3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile

C14H11ClN2O2 — CID 103566323

IUPAC3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O2/c1-18-11-4-9(8-16)5-12(7-11)19-14-3-2-10(17)6-13(14)15/h2-7H,17H2,1H3
InChIKeyOMTNUXNDJLYHKA-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.59
Rot. Bonds3

About 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile

3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile (PubChem CID 103566323) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
PubChem CID103566323
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O2/c1-18-11-4-9(8-16)5-12(7-11)19-14-3-2-10(17)6-13(14)15/h2-7H,17H2,1H3
InChIKeyOMTNUXNDJLYHKA-UHFFFAOYSA-N
XLogP3.59
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.59
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

calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-(2-amino-6-chlorophenoxy)-5-methoxybenzonitrile
CID 103566366
2,4-dichloro-1-(3,5-dimethoxyphenoxy)benzene
CID 102485149
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 62057318
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
CID 103566387
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 103566717
3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile
CID 103567840

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile (CID 103566323) is 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ccc(N)cc2Cl)c1.
What is the InChIKey of 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile?
The InChIKey is OMTNUXNDJLYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-18-11-4-9(8-16)5-12(7-11)19-14-3-2-10(17)6-13(14)15/h2-7H,17H2,1H3.
What are the key properties of 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile?
3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile has a molecular weight of 274.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103566323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).