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

C17H24INO2 — CID 2846087

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol
SMILESCOc1cc(CN2CCCC3CCCCC32)cc(I)c1O
InChIInChI=1S/C17H24INO2/c1-21-16-10-12(9-14(18)17(16)20)11-19-8-4-6-13-5-2-3-7-15(13)19/h9-10,13,15,20H,2-8,11H2,1H3
InChIKeyJZAASMHKFMEDIL-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.16
Rot. Bonds3

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

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol (PubChem CID 2846087) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol
PubChem CID2846087
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol
SMILESCOc1cc(CN2CCCC3CCCCC32)cc(I)c1O
InChIInChI=1S/C17H24INO2/c1-21-16-10-12(9-14(18)17(16)20)11-19-8-4-6-13-5-2-3-7-15(13)19/h9-10,13,15,20H,2-8,11H2,1H3
InChIKeyJZAASMHKFMEDIL-UHFFFAOYSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
N,N-diethyl-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 2846014
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041105
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol
CID 1376220
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
CID 82982172
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol (CID 2846087) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol is COc1cc(CN2CCCC3CCCCC32)cc(I)c1O.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol?
The InChIKey is JZAASMHKFMEDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO2/c1-21-16-10-12(9-14(18)17(16)20)11-19-8-4-6-13-5-2-3-7-15(13)19/h9-10,13,15,20H,2-8,11H2,1H3.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-iodo-6-methoxyphenol has a molecular weight of 401.29 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-iodo-6-methoxyphenol is sourced from PubChem (CID 2846087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).