4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile

C13H18N2O — CID 65249994

IUPAC4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c(N)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-12(11(15)8-10)16-7-6-13(2,3)9-14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyGZEWMRPKZKUJQN-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.90
Rot. Bonds4

About 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile

4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65249994) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
PubChem CID65249994
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c(N)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-12(11(15)8-10)16-7-6-13(2,3)9-14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyGZEWMRPKZKUJQN-UHFFFAOYSA-N
XLogP2.90
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.90
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

4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
4-(4-aminonaphthalen-1-yl)oxy-2,2-dimethylbutanenitrile
CID 65250280
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
5-methyl-2-[2-(2,4,5-trimethylphenoxy)ethoxy]aniline
CID 39387000
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
3-(2-amino-4-methylphenoxy)propan-1-ol
CID 43349600
6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
2-[2-(3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39371047

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile (CID 65249994) is 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile is Cc1ccc(OCCC(C)(C)C#N)c(N)c1.
What is the InChIKey of 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is GZEWMRPKZKUJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-4-5-12(11(15)8-10)16-7-6-13(2,3)9-14/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile?
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).