2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide

C12H17N3O4 — CID 55144333

IUPAC2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
SMILESCNC(CCOc1ccc(C)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H17N3O4/c1-8-3-4-11(10(7-8)15(17)18)19-6-5-9(14-2)12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyITJWELWUYGBRAS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.75
Rot. Bonds7

About 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide

2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide (PubChem CID 55144333) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide.

Molecular Properties

Compound Name2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
PubChem CID55144333
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
SMILESCNC(CCOc1ccc(C)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H17N3O4/c1-8-3-4-11(10(7-8)15(17)18)19-6-5-9(14-2)12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyITJWELWUYGBRAS-UHFFFAOYSA-N
XLogP0.75
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.75
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-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
CID 63039053
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
2-(ethylamino)-4-(4-methoxy-2-nitrophenoxy)butanamide
CID 63039034
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanamide
CID 55143007
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
4-(5-fluoro-2-methylphenoxy)-2-(methylamino)butanamide
CID 102983847
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide?
The IUPAC name of 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide (CID 55144333) is 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide.
What is the SMILES notation for 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide?
The canonical SMILES for 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide is CNC(CCOc1ccc(C)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide?
The InChIKey is ITJWELWUYGBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-3-4-11(10(7-8)15(17)18)19-6-5-9(14-2)12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide?
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide has a molecular weight of 267.28 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide is sourced from PubChem (CID 55144333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).