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

C18H18FN3O2 — CID 146454125

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCc3ccccc3)oc2c1
InChIInChI=1S/C18H18FN3O2/c19-9-14(10-20)12-23-15-6-7-16-17(8-15)24-18(22-16)21-11-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,22)/b14-9+
InChIKeyVZIOCIUUGCUOSC-NTEUORMPSA-N
MW327.36 g/mol
LogP3.63
Rot. Bonds7

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

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine (PubChem CID 146454125) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
PubChem CID146454125
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
SMILESNC/C(=C\F)COc1ccc2nc(NCc3ccccc3)oc2c1
InChIInChI=1S/C18H18FN3O2/c19-9-14(10-20)12-23-15-6-7-16-17(8-15)24-18(22-16)21-11-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,22)/b14-9+
InChIKeyVZIOCIUUGCUOSC-NTEUORMPSA-N
XLogP3.63
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoxazole-urea, 41
CID 17755420
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211658
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211660
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211866
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211868
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212069
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212070
Methyl 7-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 9978035
N-(2-cyclohexyl-1-phenylethyl)-1,3-benzoxazol-2-amine
CID 10064642
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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine (CID 146454125) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine is NC/C(=C\F)COc1ccc2nc(NCc3ccccc3)oc2c1.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine?
The InChIKey is VZIOCIUUGCUOSC-NTEUORMPSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-9-14(10-20)12-23-15-6-7-16-17(8-15)24-18(22-16)21-11-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,22)/b14-9+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine has a molecular weight of 327.36 g/mol, XLogP of 3.63, 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-benzyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146454125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).