3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide

C13H18N2O4 — CID 38966621

IUPAC3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
SMILESCC(C)COCCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(2)9-19-7-6-13(16)14-11-4-3-5-12(8-11)15(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,16)
InChIKeyPGCIPDRIKJKTAQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.60
Rot. Bonds7

About 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide

3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide (PubChem CID 38966621) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
PubChem CID38966621
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
SMILESCC(C)COCCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(2)9-19-7-6-13(16)14-11-4-3-5-12(8-11)15(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,16)
InChIKeyPGCIPDRIKJKTAQ-UHFFFAOYSA-N
XLogP2.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
4-fluoro-N-(3-nitrophenyl)pentadecanamide
CID 19880084
potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
CID 171150748
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide (CID 38966621) is 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide is CC(C)COCCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide?
The InChIKey is PGCIPDRIKJKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(2)9-19-7-6-13(16)14-11-4-3-5-12(8-11)15(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide?
3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide has a molecular weight of 266.30 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 38966621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).