6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine

C19H21FN4O2 — CID 175141774

IUPAC6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESCc1cc(CNc2nc3ccc(OCC(=CF)CN)cc3o2)cc(C)n1
InChIInChI=1S/C19H21FN4O2/c1-12-5-14(6-13(2)23-12)10-22-19-24-17-4-3-16(7-18(17)26-19)25-11-15(8-20)9-21/h3-8H,9-11,21H2,1-2H3,(H,22,24)
InChIKeyHTMAFYLXKLWRSK-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.64
Rot. Bonds7

About 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 175141774) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID175141774
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESCc1cc(CNc2nc3ccc(OCC(=CF)CN)cc3o2)cc(C)n1
InChIInChI=1S/C19H21FN4O2/c1-12-5-14(6-13(2)23-12)10-22-19-24-17-4-3-16(7-18(17)26-19)25-11-15(8-20)9-21/h3-8H,9-11,21H2,1-2H3,(H,22,24)
InChIKeyHTMAFYLXKLWRSK-UHFFFAOYSA-N
XLogP3.64
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine (CID 175141774) is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine is Cc1cc(CNc2nc3ccc(OCC(=CF)CN)cc3o2)cc(C)n1.
What is the InChIKey of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is HTMAFYLXKLWRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-12-5-14(6-13(2)23-12)10-22-19-24-17-4-3-16(7-18(17)26-19)25-11-15(8-20)9-21/h3-8H,9-11,21H2,1-2H3,(H,22,24).
What are the key properties of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 356.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 175141774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).