3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol

C16H17FN2O2 — CID 82544879

IUPAC3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol
SMILESCOc1cc(F)c2c(c1)C(CN)N(c1cccc(O)c1)C2
InChIInChI=1S/C16H17FN2O2/c1-21-12-6-13-14(15(17)7-12)9-19(16(13)8-18)10-3-2-4-11(20)5-10/h2-7,16,20H,8-9,18H2,1H3
InChIKeyXBETXIVPIYMUPJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.56
Rot. Bonds3

About 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol

3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol (PubChem CID 82544879) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol
PubChem CID82544879
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol
SMILESCOc1cc(F)c2c(c1)C(CN)N(c1cccc(O)c1)C2
InChIInChI=1S/C16H17FN2O2/c1-21-12-6-13-14(15(17)7-12)9-19(16(13)8-18)10-3-2-4-11(20)5-10/h2-7,16,20H,8-9,18H2,1H3
InChIKeyXBETXIVPIYMUPJ-UHFFFAOYSA-N
XLogP2.56
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 110450153
2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82544896
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
4-[1-(aminomethyl)-4-methyl-1,3-dihydroisoindol-2-yl]phenol
CID 82545707
(4,6-dichloro-2-phenyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82544440
2-[1-(aminomethyl)-5,7-dimethoxy-1,3-dihydroisoindol-2-yl]phenol
CID 82544563
1-(aminomethyl)-N,N-dimethyl-2-phenyl-1,3-dihydroisoindol-4-amine
CID 82544949
[6-methoxy-2-(2-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545446
(2-ethyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545658
[4-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545594
1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82545074
ethane;3-methoxyphenol
CID 142018283

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol?
The IUPAC name of 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol (CID 82544879) is 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol.
What is the SMILES notation for 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol?
The canonical SMILES for 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol is COc1cc(F)c2c(c1)C(CN)N(c1cccc(O)c1)C2.
What is the InChIKey of 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol?
The InChIKey is XBETXIVPIYMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-21-12-6-13-14(15(17)7-12)9-19(16(13)8-18)10-3-2-4-11(20)5-10/h2-7,16,20H,8-9,18H2,1H3.
What are the key properties of 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol?
3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol has a molecular weight of 288.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol is sourced from PubChem (CID 82544879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).