3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

C13H18FN3O3 — CID 107349417

IUPAC3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FN3O3/c1-9(2)16-12(18)6-7-15-8-10-4-3-5-11(13(10)14)17(19)20/h3-5,9,15H,6-8H2,1-2H3,(H,16,18)
InChIKeyRENOSFWZRHUACY-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.74
Rot. Bonds7

About 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 107349417) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID107349417
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FN3O3/c1-9(2)16-12(18)6-7-15-8-10-4-3-5-11(13(10)14)17(19)20/h3-5,9,15H,6-8H2,1-2H3,(H,16,18)
InChIKeyRENOSFWZRHUACY-UHFFFAOYSA-N
XLogP1.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.74
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

3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684717
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-[2-(2-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (CID 107349417) is 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is RENOSFWZRHUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-9(2)16-12(18)6-7-15-8-10-4-3-5-11(13(10)14)17(19)20/h3-5,9,15H,6-8H2,1-2H3,(H,16,18).
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 283.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 107349417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).