3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile

C13H18N2O — CID 126592077

IUPAC3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile
SMILESCc1cc(OCC(C)(C)C#N)cc(C)c1N
InChIInChI=1S/C13H18N2O/c1-9-5-11(6-10(2)12(9)15)16-8-13(3,4)7-14/h5-6H,8,15H2,1-4H3
InChIKeyLQBJRVAKAWXFFW-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds3

About 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile

3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile (PubChem CID 126592077) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile
PubChem CID126592077
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile
SMILESCc1cc(OCC(C)(C)C#N)cc(C)c1N
InChIInChI=1S/C13H18N2O/c1-9-5-11(6-10(2)12(9)15)16-8-13(3,4)7-14/h5-6H,8,15H2,1-4H3
InChIKeyLQBJRVAKAWXFFW-UHFFFAOYSA-N
XLogP2.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
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-hydroxyphenoxy)-2,2-dimethylpropanenitrile
CID 170626682
1-(4-bromo-3,5-dimethylphenoxy)-2-methylpropan-2-amine
CID 164607090
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
4-[(4-methoxyphenyl)methoxy]-2,6-dimethylaniline
CID 170076319
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
(4-amino-3,5-dimethylphenyl) carbamate
CID 175292870
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
CID 65249880

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile (CID 126592077) is 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile is Cc1cc(OCC(C)(C)C#N)cc(C)c1N.
What is the InChIKey of 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile?
The InChIKey is LQBJRVAKAWXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-5-11(6-10(2)12(9)15)16-8-13(3,4)7-14/h5-6H,8,15H2,1-4H3.
What are the key properties of 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile?
3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dimethylphenoxy)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 126592077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).