3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide

C13H20N4O3 — CID 62508465

IUPAC3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H20N4O3/c1-3-9(2)16-13(18)6-7-15-12-5-4-10(17(19)20)8-11(12)14/h4-5,8-9,15H,3,6-7,14H2,1-2H3,(H,16,18)
InChIKeyANMRJTZHCJRFPX-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds7

About 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide

3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide (PubChem CID 62508465) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
PubChem CID62508465
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H20N4O3/c1-3-9(2)16-13(18)6-7-15-12-5-4-10(17(19)20)8-11(12)14/h4-5,8-9,15H,3,6-7,14H2,1-2H3,(H,16,18)
InChIKeyANMRJTZHCJRFPX-UHFFFAOYSA-N
XLogP1.89
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
N-butan-2-yl-3-(4-cyano-2,3-difluoroanilino)propanamide
CID 107933660
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide?
The IUPAC name of 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide (CID 62508465) is 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide?
The canonical SMILES for 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide?
The InChIKey is ANMRJTZHCJRFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-9(2)16-13(18)6-7-15-12-5-4-10(17(19)20)8-11(12)14/h4-5,8-9,15H,3,6-7,14H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide?
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide has a molecular weight of 280.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide is sourced from PubChem (CID 62508465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).