4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol

C16H22BrNO — CID 82982172

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
SMILESOc1ccc(CN2CCCC3CCCCC32)cc1Br
InChIInChI=1S/C16H22BrNO/c17-14-10-12(7-8-16(14)19)11-18-9-3-5-13-4-1-2-6-15(13)18/h7-8,10,13,15,19H,1-6,9,11H2
InChIKeyLPYGPWRQNVIMHX-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.31
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol (PubChem CID 82982172) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
PubChem CID82982172
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
SMILESOc1ccc(CN2CCCC3CCCCC32)cc1Br
InChIInChI=1S/C16H22BrNO/c17-14-10-12(7-8-16(14)19)11-18-9-3-5-13-4-1-2-6-15(13)18/h7-8,10,13,15,19H,1-6,9,11H2
InChIKeyLPYGPWRQNVIMHX-UHFFFAOYSA-N
XLogP4.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol with MolForge

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Related Compounds

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-chlorophenol
CID 82980644
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
CID 102726820
1-[(3-bromo-4-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978718
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699329
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol (CID 82982172) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol is Oc1ccc(CN2CCCC3CCCCC32)cc1Br.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol?
The InChIKey is LPYGPWRQNVIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-10-12(7-8-16(14)19)11-18-9-3-5-13-4-1-2-6-15(13)18/h7-8,10,13,15,19H,1-6,9,11H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol has a molecular weight of 324.26 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol is sourced from PubChem (CID 82982172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).