6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine

C19H20FN3O2 — CID 146453902

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCCc3ccccc3)oc2c1
InChIInChI=1S/C19H20FN3O2/c20-11-15(12-21)13-24-16-6-7-17-18(10-16)25-19(23-17)22-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13,21H2,(H,22,23)/b15-11+
InChIKeyYXAWABSMQXYMNS-RVDMUPIBSA-N
MW341.39 g/mol
LogP3.67
Rot. Bonds8

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine (PubChem CID 146453902) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
PubChem CID146453902
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCCc3ccccc3)oc2c1
InChIInChI=1S/C19H20FN3O2/c20-11-15(12-21)13-24-16-6-7-17-18(10-16)25-19(23-17)22-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13,21H2,(H,22,23)/b15-11+
InChIKeyYXAWABSMQXYMNS-RVDMUPIBSA-N
XLogP3.67
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine (CID 146453902) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine is NC/C(=C\F)COc1ccc2nc(NCCc3ccccc3)oc2c1.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The InChIKey is YXAWABSMQXYMNS-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-11-15(12-21)13-24-16-6-7-17-18(10-16)25-19(23-17)22-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13,21H2,(H,22,23)/b15-11+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine has a molecular weight of 341.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146453902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).