3-methyl-2-(3-methyl-5-nitroanilino)butanamide

C12H17N3O3 — CID 106345871

IUPAC3-methyl-2-(3-methyl-5-nitroanilino)butanamide
SMILESCc1cc(NC(C(N)=O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-4-8(3)5-10(6-9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16)
InChIKeySMPQBRYCRLZPPG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.83
Rot. Bonds5

About 3-methyl-2-(3-methyl-5-nitroanilino)butanamide

3-methyl-2-(3-methyl-5-nitroanilino)butanamide (PubChem CID 106345871) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-5-nitroanilino)butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-5-nitroanilino)butanamide
PubChem CID106345871
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-2-(3-methyl-5-nitroanilino)butanamide
SMILESCc1cc(NC(C(N)=O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-4-8(3)5-10(6-9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16)
InChIKeySMPQBRYCRLZPPG-UHFFFAOYSA-N
XLogP1.83
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.83
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

ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
N-ethyl-N-methyl-2-(3-methyl-5-nitroanilino)propanamide
CID 103111339
2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
CID 112648679
2-(3-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-5-nitroaniline
CID 113499138
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
2-amino-5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]benzamide
CID 114176569
N-[1-(2-fluorophenyl)ethyl]-3-methyl-5-nitroaniline
CID 115981308
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-5-nitroanilino)butanamide?
The IUPAC name of 3-methyl-2-(3-methyl-5-nitroanilino)butanamide (CID 106345871) is 3-methyl-2-(3-methyl-5-nitroanilino)butanamide.
What is the SMILES notation for 3-methyl-2-(3-methyl-5-nitroanilino)butanamide?
The canonical SMILES for 3-methyl-2-(3-methyl-5-nitroanilino)butanamide is Cc1cc(NC(C(N)=O)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-2-(3-methyl-5-nitroanilino)butanamide?
The InChIKey is SMPQBRYCRLZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-4-8(3)5-10(6-9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16).
What are the key properties of 3-methyl-2-(3-methyl-5-nitroanilino)butanamide?
3-methyl-2-(3-methyl-5-nitroanilino)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-5-nitroanilino)butanamide is sourced from PubChem (CID 106345871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).