4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide

C14H21N3O4 — CID 63041100

IUPAC4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
SMILESCCCNC(CCOc1cccc([N+](=O)[O-])c1C)C(N)=O
InChIInChI=1S/C14H21N3O4/c1-3-8-16-11(14(15)18)7-9-21-13-6-4-5-12(10(13)2)17(19)20/h4-6,11,16H,3,7-9H2,1-2H3,(H2,15,18)
InChIKeySEKWHBOWNOCEGC-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.53
Rot. Bonds9

About 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide

4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide (PubChem CID 63041100) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide.

Molecular Properties

Compound Name4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
PubChem CID63041100
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
SMILESCCCNC(CCOc1cccc([N+](=O)[O-])c1C)C(N)=O
InChIInChI=1S/C14H21N3O4/c1-3-8-16-11(14(15)18)7-9-21-13-6-4-5-12(10(13)2)17(19)20/h4-6,11,16H,3,7-9H2,1-2H3,(H2,15,18)
InChIKeySEKWHBOWNOCEGC-UHFFFAOYSA-N
XLogP1.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
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-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
CID 63034270
4-[2-(hydroxymethyl)phenoxy]-2-(propylamino)butanamide
CID 63652935
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
ethyl 4-(2-methoxyphenoxy)-2-(propylamino)butanoate
CID 63041590
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
4-(4-ethoxyphenoxy)-2-(propylamino)butanamide
CID 63039148
2-(ethylamino)-4-(4-methoxy-2-nitrophenoxy)butanamide
CID 63039034
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide?
The IUPAC name of 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide (CID 63041100) is 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide.
What is the SMILES notation for 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide?
The canonical SMILES for 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide is CCCNC(CCOc1cccc([N+](=O)[O-])c1C)C(N)=O.
What is the InChIKey of 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide?
The InChIKey is SEKWHBOWNOCEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-8-16-11(14(15)18)7-9-21-13-6-4-5-12(10(13)2)17(19)20/h4-6,11,16H,3,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide?
4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide has a molecular weight of 295.34 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide is sourced from PubChem (CID 63041100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).