2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide

C11H14FN3O3 — CID 65225442

IUPAC2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O3/c1-2-7(6-13)11(16)14-10-5-8(15(17)18)3-4-9(10)12/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyJWTPMPAFSGVWAI-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.66
Rot. Bonds5

About 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide

2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide (PubChem CID 65225442) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
PubChem CID65225442
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O3/c1-2-7(6-13)11(16)14-10-5-8(15(17)18)3-4-9(10)12/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyJWTPMPAFSGVWAI-UHFFFAOYSA-N
XLogP1.66
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.66
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 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide 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

2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
CID 107744880
4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
CID 64896003
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide (CID 65225442) is 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide is CCC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide?
The InChIKey is JWTPMPAFSGVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-7(6-13)11(16)14-10-5-8(15(17)18)3-4-9(10)12/h3-5,7H,2,6,13H2,1H3,(H,14,16).
What are the key properties of 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide?
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide has a molecular weight of 255.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide is sourced from PubChem (CID 65225442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).