2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile

C15H21N3O3 — CID 106804713

IUPAC2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc(C)cc1[N+](=O)[O-])NC
InChIInChI=1S/C15H21N3O3/c1-4-15(11-16,17-3)8-5-9-21-14-7-6-12(2)10-13(14)18(19)20/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyIBHDNYNABJQTLG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.95
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile

2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile (PubChem CID 106804713) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
PubChem CID106804713
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc(C)cc1[N+](=O)[O-])NC
InChIInChI=1S/C15H21N3O3/c1-4-15(11-16,17-3)8-5-9-21-14-7-6-12(2)10-13(14)18(19)20/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyIBHDNYNABJQTLG-UHFFFAOYSA-N
XLogP2.95
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.95
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'}

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Related Compounds

2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 62368041
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 18202165

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile (CID 106804713) is 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile is CCC(C#N)(CCCOc1ccc(C)cc1[N+](=O)[O-])NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile?
The InChIKey is IBHDNYNABJQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-15(11-16,17-3)8-5-9-21-14-7-6-12(2)10-13(14)18(19)20/h6-7,10,17H,4-5,8-9H2,1-3H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile?
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile has a molecular weight of 291.35 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile is sourced from PubChem (CID 106804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).