2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile

C16H16N2O2 — CID 102624837

IUPAC2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
SMILESCOc1cc(C)ccc1Oc1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H16N2O2/c1-11-3-6-15(16(9-11)19-2)20-13-4-5-14(18)12(10-13)7-8-17/h3-6,9-10H,7,18H2,1-2H3
InChIKeyOPVGSQFMBDTTDB-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile

2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile (PubChem CID 102624837) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
PubChem CID102624837
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
SMILESCOc1cc(C)ccc1Oc1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H16N2O2/c1-11-3-6-15(16(9-11)19-2)20-13-4-5-14(18)12(10-13)7-8-17/h3-6,9-10H,7,18H2,1-2H3
InChIKeyOPVGSQFMBDTTDB-UHFFFAOYSA-N
XLogP3.44
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.44
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-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
CID 103566390
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
CID 102624933
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898
3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
CID 102624859
4-(2-bromo-4-methylphenoxy)-2-methoxyaniline
CID 55232767
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile (CID 102624837) is 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile is COc1cc(C)ccc1Oc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile?
The InChIKey is OPVGSQFMBDTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-3-6-15(16(9-11)19-2)20-13-4-5-14(18)12(10-13)7-8-17/h3-6,9-10H,7,18H2,1-2H3.
What are the key properties of 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile?
2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).