2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile

C12H15N3O3 — CID 114252585

IUPAC2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
SMILESCc1ccc(OCCC(C)(N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9-3-4-10(7-11(9)15(16)17)18-6-5-12(2,14)8-13/h3-4,7H,5-6,14H2,1-2H3
InChIKeyQEWPXUBFOZHSEI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.91
Rot. Bonds5

About 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile

2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile (PubChem CID 114252585) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
PubChem CID114252585
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
SMILESCc1ccc(OCCC(C)(N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9-3-4-10(7-11(9)15(16)17)18-6-5-12(2,14)8-13/h3-4,7H,5-6,14H2,1-2H3
InChIKeyQEWPXUBFOZHSEI-UHFFFAOYSA-N
XLogP1.91
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile (CID 114252585) is 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile is Cc1ccc(OCCC(C)(N)C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile?
The InChIKey is QEWPXUBFOZHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-3-4-10(7-11(9)15(16)17)18-6-5-12(2,14)8-13/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile?
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile has a molecular weight of 249.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile is sourced from PubChem (CID 114252585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).