2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid

C16H14N2O3 — CID 115460512

IUPAC2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)c(N)c1
InChIInChI=1S/C16H14N2O3/c17-9-11-5-6-15(14(18)7-11)21-10-13-4-2-1-3-12(13)8-16(19)20/h1-7H,8,10,18H2,(H,19,20)
InChIKeyJFAISOGUZHQKPQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid

2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid (PubChem CID 115460512) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid
PubChem CID115460512
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)c(N)c1
InChIInChI=1S/C16H14N2O3/c17-9-11-5-6-15(14(18)7-11)21-10-13-4-2-1-3-12(13)8-16(19)20/h1-7H,8,10,18H2,(H,19,20)
InChIKeyJFAISOGUZHQKPQ-UHFFFAOYSA-N
XLogP2.35
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
2-[2-[(2-amino-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460486
2-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
2-[2-[(5-amino-2-methoxyphenoxy)methyl]phenyl]acetic acid
CID 115460494
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
3-amino-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 105402147
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid (CID 115460512) is 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid is N#Cc1ccc(OCc2ccccc2CC(=O)O)c(N)c1.
What is the InChIKey of 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid?
The InChIKey is JFAISOGUZHQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-9-11-5-6-15(14(18)7-11)21-10-13-4-2-1-3-12(13)8-16(19)20/h1-7H,8,10,18H2,(H,19,20).
What are the key properties of 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid?
2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 115460512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).