N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

C14H17FN2O — CID 54882158

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCc1nc(CNCCc2cccc(F)c2)oc1C
InChIInChI=1S/C14H17FN2O/c1-10-11(2)18-14(17-10)9-16-7-6-12-4-3-5-13(15)8-12/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyJPIKFYNBZFOSAG-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.76
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 54882158) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID54882158
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCc1nc(CNCCc2cccc(F)c2)oc1C
InChIInChI=1S/C14H17FN2O/c1-10-11(2)18-14(17-10)9-16-7-6-12-4-3-5-13(15)8-12/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyJPIKFYNBZFOSAG-UHFFFAOYSA-N
XLogP2.76
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (CID 54882158) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is Cc1nc(CNCCc2cccc(F)c2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is JPIKFYNBZFOSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10-11(2)18-14(17-10)9-16-7-6-12-4-3-5-13(15)8-12/h3-5,8,16H,6-7,9H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 248.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 54882158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).