N-tert-butyl-2-(3-nitroanilino)propanamide

C13H19N3O3 — CID 115573854

IUPACN-tert-butyl-2-(3-nitroanilino)propanamide
SMILESCC(Nc1cccc([N+](=O)[O-])c1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-9(12(17)15-13(2,3)4)14-10-6-5-7-11(8-10)16(18)19/h5-9,14H,1-4H3,(H,15,17)
InChIKeyPHRATACLVPVJBQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.31
Rot. Bonds4

About N-tert-butyl-2-(3-nitroanilino)propanamide

N-tert-butyl-2-(3-nitroanilino)propanamide (PubChem CID 115573854) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-tert-butyl-2-(3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-nitroanilino)propanamide
PubChem CID115573854
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-tert-butyl-2-(3-nitroanilino)propanamide
SMILESCC(Nc1cccc([N+](=O)[O-])c1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-9(12(17)15-13(2,3)4)14-10-6-5-7-11(8-10)16(18)19/h5-9,14H,1-4H3,(H,15,17)
InChIKeyPHRATACLVPVJBQ-UHFFFAOYSA-N
XLogP2.31
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
(2S)-2-(3-nitroanilino)-N-(2-phenylphenyl)propanamide
CID 9345580
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
1-(3-nitroanilino)propan-2-ol
CID 43500225

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-nitroanilino)propanamide?
The IUPAC name of N-tert-butyl-2-(3-nitroanilino)propanamide (CID 115573854) is N-tert-butyl-2-(3-nitroanilino)propanamide.
What is the SMILES notation for N-tert-butyl-2-(3-nitroanilino)propanamide?
The canonical SMILES for N-tert-butyl-2-(3-nitroanilino)propanamide is CC(Nc1cccc([N+](=O)[O-])c1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3-nitroanilino)propanamide?
The InChIKey is PHRATACLVPVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(12(17)15-13(2,3)4)14-10-6-5-7-11(8-10)16(18)19/h5-9,14H,1-4H3,(H,15,17).
What are the key properties of N-tert-butyl-2-(3-nitroanilino)propanamide?
N-tert-butyl-2-(3-nitroanilino)propanamide has a molecular weight of 265.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-nitroanilino)propanamide is sourced from PubChem (CID 115573854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).