2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide

C14H20FN3O3 — CID 107472536

IUPAC2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CN)C(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)7-9(8-16)13(19)17-11-6-10(15)4-5-12(11)18(20)21/h4-6,9H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyFRZAVHMFXUXKIA-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.68
Rot. Bonds5

About 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide

2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide (PubChem CID 107472536) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide
PubChem CID107472536
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CN)C(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)7-9(8-16)13(19)17-11-6-10(15)4-5-12(11)18(20)21/h4-6,9H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyFRZAVHMFXUXKIA-UHFFFAOYSA-N
XLogP2.68
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.68
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

2-(aminomethyl)-N-(2-bromo-5-fluorophenyl)-4,4-dimethylpentanamide
CID 107625734
2-(aminomethyl)-N-(2-bromo-4-fluorophenyl)-4,4-dimethylpentanamide
CID 107471101
2-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-4,4-dimethylpentanamide
CID 107471938
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
CID 107744880
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 115912619
N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
1-butyl-3-(5-fluoro-2-nitrophenyl)urea
CID 116656955

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide?
The IUPAC name of 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide (CID 107472536) is 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide?
The canonical SMILES for 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide is CC(C)(C)CC(CN)C(=O)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide?
The InChIKey is FRZAVHMFXUXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-14(2,3)7-9(8-16)13(19)17-11-6-10(15)4-5-12(11)18(20)21/h4-6,9H,7-8,16H2,1-3H3,(H,17,19).
What are the key properties of 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide?
2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide has a molecular weight of 297.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide is sourced from PubChem (CID 107472536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).