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

C17H17FN4O2 — CID 146453863

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCc3cccnc3)oc2c1
InChIInChI=1S/C17H17FN4O2/c18-7-13(8-19)11-23-14-3-4-15-16(6-14)24-17(22-15)21-10-12-2-1-5-20-9-12/h1-7,9H,8,10-11,19H2,(H,21,22)/b13-7+
InChIKeyZXJXPGSQWUYVHD-NTUHNPAUSA-N
MW328.35 g/mol
LogP3.03
Rot. Bonds7

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

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 146453863) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID146453863
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCc3cccnc3)oc2c1
InChIInChI=1S/C17H17FN4O2/c18-7-13(8-19)11-23-14-3-4-15-16(6-14)24-17(22-15)21-10-12-2-1-5-20-9-12/h1-7,9H,8,10-11,19H2,(H,21,22)/b13-7+
InChIKeyZXJXPGSQWUYVHD-NTUHNPAUSA-N
XLogP3.03
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-(1-(3-ethoxy-5-(tetrahydro-2H-pyran-4-yloxy)benzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848625
N-(1-(3,5-diethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848626
N-(1-(3,5-diisopropoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848833
5-(6-Methoxy-1,3-benzoxazol-2-yl)-N-methylpyridin-2-amine
CID 24780524
N-(2-fluoroethyl)-5-(6-methoxy-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 24780800
2-{6-[(2-Fluoroethyl)amino]pyridin-3-yl}-1,3-benzoxazol-6-ol
CID 24780958
N-(1-(4-amino-3,5-diethoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 46882831
2-(2-((Pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]oxazole
CID 59671497
6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]oxazole hydrochloride
CID 66797481
N-[4-[[3-(Tetrahydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-2-benzoxazolamine
CID 46214542
2,6-dimethoxy-N-({[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]amino}carbonothioyl)benzamide
CID 2202731
2-[6-[Bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol
CID 54579970

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine (CID 146453863) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine is NC/C(=C\F)COc1ccc2nc(NCc3cccnc3)oc2c1.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is ZXJXPGSQWUYVHD-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-7-13(8-19)11-23-14-3-4-15-16(6-14)24-17(22-15)21-10-12-2-1-5-20-9-12/h1-7,9H,8,10-11,19H2,(H,21,22)/b13-7+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 328.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(pyridin-3-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146453863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).