4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile

C14H19N3O4 — CID 63030008

IUPAC4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H19N3O4/c1-3-7-16-11(10-15)6-8-21-14-9-12(17(18)19)4-5-13(14)20-2/h4-5,9,11,16H,3,6-8H2,1-2H3
InChIKeyJMERTIODPOZTGY-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.26
Rot. Bonds9

About 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile

4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile (PubChem CID 63030008) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
PubChem CID63030008
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H19N3O4/c1-3-7-16-11(10-15)6-8-21-14-9-12(17(18)19)4-5-13(14)20-2/h4-5,9,11,16H,3,6-8H2,1-2H3
InChIKeyJMERTIODPOZTGY-UHFFFAOYSA-N
XLogP2.26
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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

4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 103589356
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
2-(ethylamino)-4-(2-methoxy-5-nitrophenoxy)butanamide
CID 63040159
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
CID 79844716
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile (CID 63030008) is 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The InChIKey is JMERTIODPOZTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-7-16-11(10-15)6-8-21-14-9-12(17(18)19)4-5-13(14)20-2/h4-5,9,11,16H,3,6-8H2,1-2H3.
What are the key properties of 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile?
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile has a molecular weight of 293.32 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63030008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).