2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile

C15H21N3O3 — CID 62097689

IUPAC2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
SMILESCc1cc(C)c(OCCCCC(C)(N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-11-8-12(2)14(13(9-11)18(19)20)21-7-5-4-6-15(3,17)10-16/h8-9H,4-7,17H2,1-3H3
InChIKeyNYTGMDBKURSMTL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.00
Rot. Bonds7

About 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile

2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile (PubChem CID 62097689) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
PubChem CID62097689
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
SMILESCc1cc(C)c(OCCCCC(C)(N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-11-8-12(2)14(13(9-11)18(19)20)21-7-5-4-6-15(3,17)10-16/h8-9H,4-7,17H2,1-3H3
InChIKeyNYTGMDBKURSMTL-UHFFFAOYSA-N
XLogP3.00
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile 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-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile (CID 62097689) is 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile is Cc1cc(C)c(OCCCCC(C)(N)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile?
The InChIKey is NYTGMDBKURSMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-8-12(2)14(13(9-11)18(19)20)21-7-5-4-6-15(3,17)10-16/h8-9H,4-7,17H2,1-3H3.
What are the key properties of 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile?
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile has a molecular weight of 291.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile is sourced from PubChem (CID 62097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).