3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide

C12H16FN3O3 — CID 104580503

IUPAC3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyXUSMZUXVYJJBJQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.48
Rot. Bonds6

About 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide

3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide (PubChem CID 104580503) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
PubChem CID104580503
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyXUSMZUXVYJJBJQ-UHFFFAOYSA-N
XLogP1.48
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.48
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'}

Analyze 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide (CID 104580503) is 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The InChIKey is XUSMZUXVYJJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide?
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide has a molecular weight of 269.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 104580503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).