2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide

C12H18FN3O2 — CID 106343926

IUPAC2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide
SMILESCOc1cc(NC(C(N)=O)C(C)C)c(N)cc1F
InChIInChI=1S/C12H18FN3O2/c1-6(2)11(12(15)17)16-9-5-10(18-3)7(13)4-8(9)14/h4-6,11,16H,14H2,1-3H3,(H2,15,17)
InChIKeyBLQUUXPHZGDZDL-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.34
Rot. Bonds5

About 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide

2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide (PubChem CID 106343926) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide
PubChem CID106343926
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide
SMILESCOc1cc(NC(C(N)=O)C(C)C)c(N)cc1F
InChIInChI=1S/C12H18FN3O2/c1-6(2)11(12(15)17)16-9-5-10(18-3)7(13)4-8(9)14/h4-6,11,16H,14H2,1-3H3,(H2,15,17)
InChIKeyBLQUUXPHZGDZDL-UHFFFAOYSA-N
XLogP1.34
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-4-fluoro-5-methoxyanilino)-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

2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-3-methylbutanamide
CID 106343903
2-(2-amino-4,5-dimethoxyanilino)propanamide
CID 83001358
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 113476979
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
2-(2-amino-4-fluoro-5-methoxyanilino)-N-ethylacetamide
CID 63600102
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylpropanamide
CID 63594207
4-fluoro-5-methoxy-1-N-(1-pyrazol-1-ylpropan-2-yl)benzene-1,2-diamine
CID 55218001
2-(4-amino-2-fluoro-5-methoxyanilino)-N-ethylpropanamide
CID 107258957
2,5-difluoro-4-methoxyaniline
CID 45090681
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide?
The IUPAC name of 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide (CID 106343926) is 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide?
The canonical SMILES for 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide is COc1cc(NC(C(N)=O)C(C)C)c(N)cc1F.
What is the InChIKey of 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide?
The InChIKey is BLQUUXPHZGDZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-6(2)11(12(15)17)16-9-5-10(18-3)7(13)4-8(9)14/h4-6,11,16H,14H2,1-3H3,(H2,15,17).
What are the key properties of 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide?
2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide has a molecular weight of 255.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide is sourced from PubChem (CID 106343926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).