2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile

C16H16N2O — CID 116996664

IUPAC2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(Oc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-16(2,11-17)12-4-3-5-15(10-12)19-14-8-6-13(18)7-9-14/h3-10H,18H2,1-2H3
InChIKeyXTYHRVVRHHKVOI-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.86
Rot. Bonds3

About 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile

2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile (PubChem CID 116996664) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
PubChem CID116996664
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(Oc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-16(2,11-17)12-4-3-5-15(10-12)19-14-8-6-13(18)7-9-14/h3-10H,18H2,1-2H3
InChIKeyXTYHRVVRHHKVOI-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-amino-2-methylpropan-2-yl)phenoxy]aniline
CID 116996629
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
CID 142760062
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
CID 157307509
2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
CID 54570589
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
4-[3-[4-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 174332614
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile (CID 116996664) is 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cccc(Oc2ccc(N)cc2)c1.
What is the InChIKey of 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile?
The InChIKey is XTYHRVVRHHKVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-16(2,11-17)12-4-3-5-15(10-12)19-14-8-6-13(18)7-9-14/h3-10H,18H2,1-2H3.
What are the key properties of 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile?
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 116996664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).