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

C17H26N2 — CID 107105553

IUPAC[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine
SMILESCc1cccc(CN)c1N1CCC2CCCCC2C1
InChIInChI=1S/C17H26N2/c1-13-5-4-8-15(11-18)17(13)19-10-9-14-6-2-3-7-16(14)12-19/h4-5,8,14,16H,2-3,6-7,9-12,18H2,1H3
InChIKeySASXWTKENOZOMJ-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.47
Rot. Bonds2

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

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine (PubChem CID 107105553) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine
PubChem CID107105553
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine
SMILESCc1cccc(CN)c1N1CCC2CCCCC2C1
InChIInChI=1S/C17H26N2/c1-13-5-4-8-15(11-18)17(13)19-10-9-14-6-2-3-7-16(14)12-19/h4-5,8,14,16H,2-3,6-7,9-12,18H2,1H3
InChIKeySASXWTKENOZOMJ-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-cyclopentylpiperazin-1-yl)-3-methylphenyl]methanamine
CID 107105667
2-[2-(aminomethyl)-6-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107105775
[3-methyl-2-(2-methylpiperidin-1-yl)phenyl]methanamine
CID 107105459
1-(2-ethyl-6-methylphenyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 59110945
1-[2-(aminomethyl)-6-methylphenyl]-N-methylpiperidine-3-carboxamide
CID 107105854
[2-(2,6-dimethylthiomorpholin-4-yl)-3-methylphenyl]methanamine
CID 107105724
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]methanamine
CID 107105834
[2-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methanamine
CID 107105560
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
CID 81299524
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]-N-methylmethanamine
CID 43620591
[3-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 107105483
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine?
The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine (CID 107105553) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine.
What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine?
The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine is Cc1cccc(CN)c1N1CCC2CCCCC2C1.
What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine?
The InChIKey is SASXWTKENOZOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-5-4-8-15(11-18)17(13)19-10-9-14-6-2-3-7-16(14)12-19/h4-5,8,14,16H,2-3,6-7,9-12,18H2,1H3.
What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine?
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methanamine has a molecular weight of 258.41 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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)-3-methylphenyl]methanamine is sourced from PubChem (CID 107105553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).