[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol

C17H18BrNO2 — CID 121453232

IUPAC[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol
SMILESCOc1ccc(CN2Cc3cc(Br)c(CO)cc3C2)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-16-4-2-12(3-5-16)8-19-9-13-6-15(11-20)17(18)7-14(13)10-19/h2-7,20H,8-11H2,1H3
InChIKeyFVIVZGYOIPBLEA-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.47
Rot. Bonds4

About [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol

[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol (PubChem CID 121453232) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol.

Molecular Properties

Compound Name[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol
PubChem CID121453232
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol
SMILESCOc1ccc(CN2Cc3cc(Br)c(CO)cc3C2)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-16-4-2-12(3-5-16)8-19-9-13-6-15(11-20)17(18)7-14(13)10-19/h2-7,20H,8-11H2,1H3
InChIKeyFVIVZGYOIPBLEA-UHFFFAOYSA-N
XLogP3.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol?
The IUPAC name of [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol (CID 121453232) is [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol.
What is the SMILES notation for [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol?
The canonical SMILES for [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol is COc1ccc(CN2Cc3cc(Br)c(CO)cc3C2)cc1.
What is the InChIKey of [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol?
The InChIKey is FVIVZGYOIPBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-16-4-2-12(3-5-16)8-19-9-13-6-15(11-20)17(18)7-14(13)10-19/h2-7,20H,8-11H2,1H3.
What are the key properties of [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol?
[6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol has a molecular weight of 348.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-yl]methanol is sourced from PubChem (CID 121453232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).