2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H26N2O — CID 81095413

IUPAC2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ccc(CN)c(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-13-5-6-14(11-18)16(10-13)19-9-8-17(20)7-3-2-4-15(17)12-19/h5-6,10,15,20H,2-4,7-9,11-12,18H2,1H3
InChIKeyQZWGKRSSSNDONY-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.59
Rot. Bonds2

About 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81095413) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81095413
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ccc(CN)c(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-13-5-6-14(11-18)16(10-13)19-9-8-17(20)7-3-2-4-15(17)12-19/h5-6,10,15,20H,2-4,7-9,11-12,18H2,1H3
InChIKeyQZWGKRSSSNDONY-UHFFFAOYSA-N
XLogP2.59
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81095413) is 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1ccc(CN)c(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QZWGKRSSSNDONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-5-6-14(11-18)16(10-13)19-9-8-17(20)7-3-2-4-15(17)12-19/h5-6,10,15,20H,2-4,7-9,11-12,18H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 274.41 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81095413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).