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

C20H22FN3O2 — CID 146453900

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)(Nc1nc2ccc(OC/C(=C/F)CN)cc2o1)c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-20(2,15-6-4-3-5-7-15)24-19-23-17-9-8-16(10-18(17)26-19)25-13-14(11-21)12-22/h3-11H,12-13,22H2,1-2H3,(H,23,24)/b14-11+
InChIKeyHSSAMNBXDOUCRD-SDNWHVSQSA-N
MW355.41 g/mol
LogP4.37
Rot. Bonds7

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

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 146453900) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
PubChem CID146453900
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)(Nc1nc2ccc(OC/C(=C/F)CN)cc2o1)c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-20(2,15-6-4-3-5-7-15)24-19-23-17-9-8-16(10-18(17)26-19)25-13-14(11-21)12-22/h3-11H,12-13,22H2,1-2H3,(H,23,24)/b14-11+
InChIKeyHSSAMNBXDOUCRD-SDNWHVSQSA-N
XLogP4.37
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.37
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-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine (CID 146453900) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine is CC(C)(Nc1nc2ccc(OC/C(=C/F)CN)cc2o1)c1ccccc1.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is HSSAMNBXDOUCRD-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-20(2,15-6-4-3-5-7-15)24-19-23-17-9-8-16(10-18(17)26-19)25-13-14(11-21)12-22/h3-11H,12-13,22H2,1-2H3,(H,23,24)/b14-11+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 355.41 g/mol, XLogP of 4.37, 7 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-phenylpropan-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146453900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).