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

C13H17N3O3 — CID 63054207

IUPAC2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
SMILESCCNC(C#N)CCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-3-15-11(9-14)6-7-19-13-5-4-10(2)8-12(13)16(17)18/h4-5,8,11,15H,3,6-7H2,1-2H3
InChIKeyPESJATKLDQHIDI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.17
Rot. Bonds7

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

2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile (PubChem CID 63054207) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
PubChem CID63054207
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
SMILESCCNC(C#N)CCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-3-15-11(9-14)6-7-19-13-5-4-10(2)8-12(13)16(17)18/h4-5,8,11,15H,3,6-7H2,1-2H3
InChIKeyPESJATKLDQHIDI-UHFFFAOYSA-N
XLogP2.17
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.17
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

4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
CID 63039053
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
N-ethyl-2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 161317067

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The IUPAC name of 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile (CID 63054207) is 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile is CCNC(C#N)CCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The InChIKey is PESJATKLDQHIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-15-11(9-14)6-7-19-13-5-4-10(2)8-12(13)16(17)18/h4-5,8,11,15H,3,6-7H2,1-2H3.
What are the key properties of 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile?
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile is sourced from PubChem (CID 63054207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).