[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol

C15H22BrNO2 — CID 116637167

IUPAC[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
SMILESCOc1ccc(Br)c(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H22BrNO2/c1-19-14-6-7-15(16)12(9-14)10-17-8-4-2-3-5-13(17)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3
InChIKeyCKMVRNXIRREUOL-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.19
Rot. Bonds4

About [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol

[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol (PubChem CID 116637167) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
PubChem CID116637167
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
SMILESCOc1ccc(Br)c(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H22BrNO2/c1-19-14-6-7-15(16)12(9-14)10-17-8-4-2-3-5-13(17)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3
InChIKeyCKMVRNXIRREUOL-UHFFFAOYSA-N
XLogP3.19
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol with MolForge

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
[(2R)-1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 69175460
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea
CID 86807547
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-methylpiperidine
CID 171934524
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231

Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol (CID 116637167) is [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol is COc1ccc(Br)c(CN2CCCCCC2CO)c1.
What is the InChIKey of [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol?
The InChIKey is CKMVRNXIRREUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-19-14-6-7-15(16)12(9-14)10-17-8-4-2-3-5-13(17)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3.
What are the key properties of [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol?
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol has a molecular weight of 328.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).