N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine

C18H19FN2O3 — CID 84598099

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(F)c(C(C)NCc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C18H19FN2O3/c1-11(12-8-16(22-2)17(23-3)9-13(12)19)20-10-18-21-14-6-4-5-7-15(14)24-18/h4-9,11,20H,10H2,1-3H3
InChIKeyQZLDPVWNXJUCHU-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.83
Rot. Bonds6

About N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine (PubChem CID 84598099) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
PubChem CID84598099
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(F)c(C(C)NCc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C18H19FN2O3/c1-11(12-8-16(22-2)17(23-3)9-13(12)19)20-10-18-21-14-6-4-5-7-15(14)24-18/h4-9,11,20H,10H2,1-3H3
InChIKeyQZLDPVWNXJUCHU-UHFFFAOYSA-N
XLogP3.83
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62919555
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97334215
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106370665
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
(2S,3S)-3-(1,3-benzoxazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70483071
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
1-(2,4-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913157
3-fluoro-4-[1-[2-(2-methoxyphenyl)ethylamino]ethyl]phenol
CID 106259746
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913139
5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole
CID 82231715

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine (CID 84598099) is N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine is COc1cc(F)c(C(C)NCc2nc3ccccc3o2)cc1OC.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine?
The InChIKey is QZLDPVWNXJUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-11(12-8-16(22-2)17(23-3)9-13(12)19)20-10-18-21-14-6-4-5-7-15(14)24-18/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine has a molecular weight of 330.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 84598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).