3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide

C12H16ClN3O3 — CID 104580443

IUPAC3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-3-4-9(16(18)19)5-10(8)13/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyNRUQAERSXJAAQW-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.99
Rot. Bonds6

About 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide

3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide (PubChem CID 104580443) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
PubChem CID104580443
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-3-4-9(16(18)19)5-10(8)13/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyNRUQAERSXJAAQW-UHFFFAOYSA-N
XLogP1.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.99
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

N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
3-(2,4-dinitroanilino)-3-methylbutanamide
CID 106097340

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide (CID 104580443) is 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide?
The InChIKey is NRUQAERSXJAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-3-4-9(16(18)19)5-10(8)13/h3-5,15H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide?
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide has a molecular weight of 285.73 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 104580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).