2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide

C13H19N3O3 — CID 46519537

IUPAC2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESCCC(C)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-10(2)13(17)15-9-8-14-11-6-4-5-7-12(11)16(18)19/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyUJEJMWPGGJCHNG-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.17
Rot. Bonds7

About 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide

2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide (PubChem CID 46519537) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
PubChem CID46519537
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESCCC(C)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-10(2)13(17)15-9-8-14-11-6-4-5-7-12(11)16(18)19/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyUJEJMWPGGJCHNG-UHFFFAOYSA-N
XLogP2.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
CID 43041790
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278844
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The IUPAC name of 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide (CID 46519537) is 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide.
What is the SMILES notation for 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The canonical SMILES for 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide is CCC(C)C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The InChIKey is UJEJMWPGGJCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10(2)13(17)15-9-8-14-11-6-4-5-7-12(11)16(18)19/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,17).
What are the key properties of 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide has a molecular weight of 265.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 46519537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).