[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol

C16H23BrN2O — CID 81199227

IUPAC[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
SMILESCN1CCCC2CN(c3cc(Br)ccc3CO)CCC21
InChIInChI=1S/C16H23BrN2O/c1-18-7-2-3-12-10-19(8-6-15(12)18)16-9-14(17)5-4-13(16)11-20/h4-5,9,12,15,20H,2-3,6-8,10-11H2,1H3
InChIKeyXPMBNAIYIPKVHC-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.86
Rot. Bonds2

About [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol

[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol (PubChem CID 81199227) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
PubChem CID81199227
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
SMILESCN1CCCC2CN(c3cc(Br)ccc3CO)CCC21
InChIInChI=1S/C16H23BrN2O/c1-18-7-2-3-12-10-19(8-6-15(12)18)16-9-14(17)5-4-13(16)11-20/h4-5,9,12,15,20H,2-3,6-8,10-11H2,1H3
InChIKeyXPMBNAIYIPKVHC-UHFFFAOYSA-N
XLogP2.86
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
[4-bromo-2-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960035
2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 114862082
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-bromophenyl]methanol
CID 43628365
1-[5-bromo-2-(hydroxymethyl)phenyl]piperidin-4-ol
CID 43365039
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
[4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanol
CID 61242440
1-[5-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]-N-methylmethanamine
CID 114852856
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198623
[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 102814200
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003
2-[3-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81195884

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol?
The IUPAC name of [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol (CID 81199227) is [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol.
What is the SMILES notation for [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol?
The canonical SMILES for [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol is CN1CCCC2CN(c3cc(Br)ccc3CO)CCC21.
What is the InChIKey of [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol?
The InChIKey is XPMBNAIYIPKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18-7-2-3-12-10-19(8-6-15(12)18)16-9-14(17)5-4-13(16)11-20/h4-5,9,12,15,20H,2-3,6-8,10-11H2,1H3.
What are the key properties of [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol?
[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol has a molecular weight of 339.28 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol is sourced from PubChem (CID 81199227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).