[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine

C13H13ClN2O — CID 174448574

IUPAC[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
SMILESNCc1ccccc1C=Cc1nc(CCl)co1
InChIInChI=1S/C13H13ClN2O/c14-7-12-9-17-13(16-12)6-5-10-3-1-2-4-11(10)8-15/h1-6,9H,7-8,15H2
InChIKeySRZJIKWFIWDDSH-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.04
Rot. Bonds4

About [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine

[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine (PubChem CID 174448574) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
PubChem CID174448574
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
SMILESNCc1ccccc1C=Cc1nc(CCl)co1
InChIInChI=1S/C13H13ClN2O/c14-7-12-9-17-13(16-12)6-5-10-3-1-2-4-11(10)8-15/h1-6,9H,7-8,15H2
InChIKeySRZJIKWFIWDDSH-UHFFFAOYSA-N
XLogP3.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine?
The IUPAC name of [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine (CID 174448574) is [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine.
What is the SMILES notation for [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine?
The canonical SMILES for [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine is NCc1ccccc1C=Cc1nc(CCl)co1.
What is the InChIKey of [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine?
The InChIKey is SRZJIKWFIWDDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-7-12-9-17-13(16-12)6-5-10-3-1-2-4-11(10)8-15/h1-6,9H,7-8,15H2.
What are the key properties of [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine?
[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine has a molecular weight of 248.71 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine is sourced from PubChem (CID 174448574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).