4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile

C14H19N3O4 — CID 103202171

IUPAC4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-10(8-14(2,9-15)16-3)21-11-5-6-13(20-4)12(7-11)17(18)19/h5-7,10,16H,8H2,1-4H3
InChIKeyYWQMITROOQVAKM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.26
Rot. Bonds7

About 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile

4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 103202171) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID103202171
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-10(8-14(2,9-15)16-3)21-11-5-6-13(20-4)12(7-11)17(18)19/h5-7,10,16H,8H2,1-4H3
InChIKeyYWQMITROOQVAKM-UHFFFAOYSA-N
XLogP2.26
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
CID 61119589
4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 107667823
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile
CID 64710342
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 103012164
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 62368041
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 102983463
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile (CID 103202171) is 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)Oc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is YWQMITROOQVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(8-14(2,9-15)16-3)21-11-5-6-13(20-4)12(7-11)17(18)19/h5-7,10,16H,8H2,1-4H3.
What are the key properties of 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 293.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 103202171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).