4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide

C14H21N3O4 — CID 63039053

IUPAC4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
SMILESCc1ccc(OCCC(NC(C)C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)16-11(14(15)18)6-7-21-13-5-4-10(3)8-12(13)17(19)20/h4-5,8-9,11,16H,6-7H2,1-3H3,(H2,15,18)
InChIKeyNRNLMVKKVNIFKE-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.52
Rot. Bonds8

About 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide

4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide (PubChem CID 63039053) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
PubChem CID63039053
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
SMILESCc1ccc(OCCC(NC(C)C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)16-11(14(15)18)6-7-21-13-5-4-10(3)8-12(13)17(19)20/h4-5,8-9,11,16H,6-7H2,1-3H3,(H2,15,18)
InChIKeyNRNLMVKKVNIFKE-UHFFFAOYSA-N
XLogP1.52
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.52
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

2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
2-(ethylamino)-4-(4-methoxy-2-nitrophenoxy)butanamide
CID 63039034
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide?
The IUPAC name of 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide (CID 63039053) is 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide?
The canonical SMILES for 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide is Cc1ccc(OCCC(NC(C)C)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide?
The InChIKey is NRNLMVKKVNIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)16-11(14(15)18)6-7-21-13-5-4-10(3)8-12(13)17(19)20/h4-5,8-9,11,16H,6-7H2,1-3H3,(H2,15,18).
What are the key properties of 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide?
4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide has a molecular weight of 295.34 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 63039053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).