2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile

C16H16N2O — CID 102624822

IUPAC2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
SMILESCc1cc(C)cc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H16N2O/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10H,5,18H2,1-2H3
InChIKeyWQTOBQPWBLHWES-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.74
Rot. Bonds3

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

2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile (PubChem CID 102624822) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
PubChem CID102624822
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
SMILESCc1cc(C)cc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H16N2O/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10H,5,18H2,1-2H3
InChIKeyWQTOBQPWBLHWES-UHFFFAOYSA-N
XLogP3.74
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
CID 102624837
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
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818
2-[2-amino-5-(oxetan-3-yloxy)phenyl]acetonitrile
CID 102625001
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile (CID 102624822) is 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile is Cc1cc(C)cc(Oc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile?
The InChIKey is WQTOBQPWBLHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10H,5,18H2,1-2H3.
What are the key properties of 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile?
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).