4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide

C12H17FN2O2 — CID 63892441

IUPAC4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(F)c1CN
InChIInChI=1S/C12H17FN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-8,14H2,1H3,(H,15,16)
InChIKeySXNHXBJZFSEMHB-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.19
Rot. Bonds6

About 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide

4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide (PubChem CID 63892441) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide
PubChem CID63892441
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(F)c1CN
InChIInChI=1S/C12H17FN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-8,14H2,1H3,(H,15,16)
InChIKeySXNHXBJZFSEMHB-UHFFFAOYSA-N
XLogP1.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-aminoethyl)-4-fluorophenoxy]-N-methylbutanamide
CID 107700545
4-(2,3-difluorophenoxy)butanehydrazide
CID 63568959
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
CID 112613187
2-[2-(aminomethyl)-3-fluorophenoxy]-N-pentan-3-ylacetamide
CID 61486944
4-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]-N-methylbutanamide
CID 115955151
2-[2-(aminomethyl)-3-fluorophenoxy]-N-butan-2-ylacetamide
CID 43609214
4-(2-acetylphenoxy)-N-methylbutanamide
CID 63890995
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
2-[2-(aminomethyl)-3-fluorophenoxy]-N-(3-methylbutyl)acetamide
CID 61486884
4-(2-acetyl-5-fluorophenoxy)-N-methylbutanamide
CID 63891646
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide (CID 63892441) is 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide is CNC(=O)CCCOc1cccc(F)c1CN.
What is the InChIKey of 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide?
The InChIKey is SXNHXBJZFSEMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-8,14H2,1H3,(H,15,16).
What are the key properties of 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide?
4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide has a molecular weight of 240.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide is sourced from PubChem (CID 63892441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).