2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol

C16H19BrN2O — CID 103888779

IUPAC2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H19BrN2O/c17-14-6-3-5-13-12(14)8-9-18-16(13)19-10-11-4-1-2-7-15(11)20/h3,5-6,8-9,11,15,20H,1-2,4,7,10H2,(H,18,19)
InChIKeyLSZISUSRQFDFHL-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.96
Rot. Bonds3

About 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol

2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 103888779) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
PubChem CID103888779
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H19BrN2O/c17-14-6-3-5-13-12(14)8-9-18-16(13)19-10-11-4-1-2-7-15(11)20/h3,5-6,8-9,11,15,20H,1-2,4,7,10H2,(H,18,19)
InChIKeyLSZISUSRQFDFHL-UHFFFAOYSA-N
XLogP3.96
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol (CID 103888779) is 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol is OC1CCCCC1CNc1nccc2c(Br)cccc12.
What is the InChIKey of 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is LSZISUSRQFDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-14-6-3-5-13-12(14)8-9-18-16(13)19-10-11-4-1-2-7-15(11)20/h3,5-6,8-9,11,15,20H,1-2,4,7,10H2,(H,18,19).
What are the key properties of 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 335.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 103888779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).