[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine

C17H26N2O — CID 81299524

IUPAC[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-20-16-7-6-14(11-18)17(10-16)19-9-8-13-4-2-3-5-15(13)12-19/h6-7,10,13,15H,2-5,8-9,11-12,18H2,1H3
InChIKeyYDTHZJPRDKHWBZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.17
Rot. Bonds3

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine (PubChem CID 81299524) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
PubChem CID81299524
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-20-16-7-6-14(11-18)17(10-16)19-9-8-13-4-2-3-5-15(13)12-19/h6-7,10,13,15H,2-5,8-9,11-12,18H2,1H3
InChIKeyYDTHZJPRDKHWBZ-UHFFFAOYSA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine?
The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine (CID 81299524) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine is COc1ccc(CN)c(N2CCC3CCCCC3C2)c1.
What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine?
The InChIKey is YDTHZJPRDKHWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-16-7-6-14(11-18)17(10-16)19-9-8-13-4-2-3-5-15(13)12-19/h6-7,10,13,15H,2-5,8-9,11-12,18H2,1H3.
What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine?
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine has a molecular weight of 274.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 81299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).