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

C17H26N2O — CID 43620120

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN1CCC2CCCCC2C1
InChIInChI=1S/C17H26N2O/c1-20-17-7-6-16(18)10-15(17)12-19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,13-14H,2-5,8-9,11-12,18H2,1H3
InChIKeyRJDFTKQRWLXXBB-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.29
Rot. Bonds3

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline (PubChem CID 43620120) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
PubChem CID43620120
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN1CCC2CCCCC2C1
InChIInChI=1S/C17H26N2O/c1-20-17-7-6-16(18)10-15(17)12-19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,13-14H,2-5,8-9,11-12,18H2,1H3
InChIKeyRJDFTKQRWLXXBB-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 62018729
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 43584169
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-methoxyaniline
CID 79940675
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
1-[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 106835457
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 115559132
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975675
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
3-(2-azaspiro[3.5]nonan-2-ylmethyl)-4-methoxyaniline
CID 79689222

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline (CID 43620120) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline is COc1ccc(N)cc1CN1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline?
The InChIKey is RJDFTKQRWLXXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-17-7-6-16(18)10-15(17)12-19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,13-14H,2-5,8-9,11-12,18H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline has a molecular weight of 274.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline is sourced from PubChem (CID 43620120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).