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

C18H28N2O — CID 62018729

IUPAC[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CN1CCC2CCCCC2C1
InChIInChI=1S/C18H28N2O/c1-21-18-7-6-14(11-19)10-17(18)13-20-9-8-15-4-2-3-5-16(15)12-20/h6-7,10,15-16H,2-5,8-9,11-13,19H2,1H3
InChIKeyLIPSHZKSGPCEEY-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.17
Rot. Bonds4

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

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine (PubChem CID 62018729) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
PubChem CID62018729
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CN1CCC2CCCCC2C1
InChIInChI=1S/C18H28N2O/c1-21-18-7-6-14(11-19)10-17(18)13-20-9-8-15-4-2-3-5-16(15)12-20/h6-7,10,15-16H,2-5,8-9,11-13,19H2,1H3
InChIKeyLIPSHZKSGPCEEY-UHFFFAOYSA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 115559132
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120
1-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-3-methylpiperidin-4-ol
CID 114678058
[4-methoxy-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 62017605
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-methoxyphenyl]methanamine
CID 103531243
[3-[(3,4-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]methanamine
CID 63611034
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
[2-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341268
2-[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797239
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine?
The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine (CID 62018729) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1CN1CCC2CCCCC2C1.
What is the InChIKey of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine?
The InChIKey is LIPSHZKSGPCEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-18-7-6-14(11-19)10-17(18)13-20-9-8-15-4-2-3-5-16(15)12-20/h6-7,10,15-16H,2-5,8-9,11-13,19H2,1H3.
What are the key properties of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine?
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine has a molecular weight of 288.44 g/mol, XLogP of 3.17, 4 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-methoxyphenyl]methanamine is sourced from PubChem (CID 62018729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).