2-(3,5-diaminophenoxy)acetonitrile

C8H9N3O — CID 68837846

IUPAC2-(3,5-diaminophenoxy)acetonitrile
SMILESN#CCOc1cc(N)cc(N)c1
InChIInChI=1S/C8H9N3O/c9-1-2-12-8-4-6(10)3-7(11)5-8/h3-5H,2,10-11H2
InChIKeyBWCOAXMWXIUECV-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.75
Rot. Bonds2

About 2-(3,5-diaminophenoxy)acetonitrile

2-(3,5-diaminophenoxy)acetonitrile (PubChem CID 68837846) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(3,5-diaminophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(3,5-diaminophenoxy)acetonitrile
PubChem CID68837846
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-(3,5-diaminophenoxy)acetonitrile
SMILESN#CCOc1cc(N)cc(N)c1
InChIInChI=1S/C8H9N3O/c9-1-2-12-8-4-6(10)3-7(11)5-8/h3-5H,2,10-11H2
InChIKeyBWCOAXMWXIUECV-UHFFFAOYSA-N
XLogP0.75
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.75
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-(4-bromo-3,5-dimethylphenoxy)acetonitrile
CID 22688454
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
3-methyl-5-prop-2-ynoxyaniline
CID 123389382
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
5-(cyanomethoxy)pyrimidine-2-carbonitrile
CID 130683228
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
5-[2-(dimethylamino)ethoxy]benzene-1,3-diamine
CID 68840526
2-[4-(chloromethyl)phenoxy]acetonitrile
CID 23514379

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminophenoxy)acetonitrile?
The IUPAC name of 2-(3,5-diaminophenoxy)acetonitrile (CID 68837846) is 2-(3,5-diaminophenoxy)acetonitrile.
What is the SMILES notation for 2-(3,5-diaminophenoxy)acetonitrile?
The canonical SMILES for 2-(3,5-diaminophenoxy)acetonitrile is N#CCOc1cc(N)cc(N)c1.
What is the InChIKey of 2-(3,5-diaminophenoxy)acetonitrile?
The InChIKey is BWCOAXMWXIUECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-1-2-12-8-4-6(10)3-7(11)5-8/h3-5H,2,10-11H2.
What are the key properties of 2-(3,5-diaminophenoxy)acetonitrile?
2-(3,5-diaminophenoxy)acetonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminophenoxy)acetonitrile is sourced from PubChem (CID 68837846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).