N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide

C13H17FN2O — CID 170488656

IUPACN-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)ccc1CN
InChIInChI=1S/C13H17FN2O/c1-10(17)16-7-3-2-4-11-8-13(14)6-5-12(11)9-15/h2,4-6,8H,3,7,9,15H2,1H3,(H,16,17)
InChIKeyAAFYZKWXTWXZCC-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.82
Rot. Bonds5

About N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide

N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide (PubChem CID 170488656) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
PubChem CID170488656
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)ccc1CN
InChIInChI=1S/C13H17FN2O/c1-10(17)16-7-3-2-4-11-8-13(14)6-5-12(11)9-15/h2,4-6,8H,3,7,9,15H2,1H3,(H,16,17)
InChIKeyAAFYZKWXTWXZCC-UHFFFAOYSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide (CID 170488656) is N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)ccc1CN.
What is the InChIKey of N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide?
The InChIKey is AAFYZKWXTWXZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(17)16-7-3-2-4-11-8-13(14)6-5-12(11)9-15/h2,4-6,8H,3,7,9,15H2,1H3,(H,16,17).
What are the key properties of N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide?
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide has a molecular weight of 236.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170488656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).