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

C12H15N3O3 — CID 113369585

IUPAC2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(C)(N)C#N
InChIInChI=1S/C12H15N3O3/c1-9-7-10(15(16)17)3-4-11(9)18-6-5-12(2,14)8-13/h3-4,7H,5-6,14H2,1-2H3
InChIKeyCPYASZJVPSOSMS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.91
Rot. Bonds5

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

2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile (PubChem CID 113369585) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
PubChem CID113369585
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(C)(N)C#N
InChIInChI=1S/C12H15N3O3/c1-9-7-10(15(16)17)3-4-11(9)18-6-5-12(2,14)8-13/h3-4,7H,5-6,14H2,1-2H3
InChIKeyCPYASZJVPSOSMS-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'}

Analyze 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
CID 106807160
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile (CID 113369585) is 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile is Cc1cc([N+](=O)[O-])ccc1OCCC(C)(N)C#N.
What is the InChIKey of 2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile?
The InChIKey is CPYASZJVPSOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-7-10(15(16)17)3-4-11(9)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-(2-methyl-4-nitrophenoxy)butanenitrile?
2-amino-2-methyl-4-(2-methyl-4-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-(2-methyl-4-nitrophenoxy)butanenitrile is sourced from PubChem (CID 113369585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).