2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile

C16H16N2O2 — CID 102624933

IUPAC2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
SMILESCCOc1cccc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H16N2O2/c1-2-19-13-4-3-5-14(11-13)20-15-6-7-16(18)12(10-15)8-9-17/h3-7,10-11H,2,8,18H2,1H3
InChIKeyFKQVYIPSJGIQRL-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile

2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile (PubChem CID 102624933) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
PubChem CID102624933
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
SMILESCCOc1cccc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H16N2O2/c1-2-19-13-4-3-5-14(11-13)20-15-6-7-16(18)12(10-15)8-9-17/h3-7,10-11H,2,8,18H2,1H3
InChIKeyFKQVYIPSJGIQRL-UHFFFAOYSA-N
XLogP3.53
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.53
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

2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898
3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
CID 102624859
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
CID 103566390
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818
2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile
CID 102624987
2-[2-amino-5-[2-(2-methylpropoxy)ethoxy]phenyl]acetonitrile
CID 106446731
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile (CID 102624933) is 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile is CCOc1cccc(Oc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile?
The InChIKey is FKQVYIPSJGIQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-19-13-4-3-5-14(11-13)20-15-6-7-16(18)12(10-15)8-9-17/h3-7,10-11H,2,8,18H2,1H3.
What are the key properties of 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile?
2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).