2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine

C18H36N2 — CID 43620229

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine
SMILESCCCCCCCC(CN)N1CCC2CCCCC2C1
InChIInChI=1S/C18H36N2/c1-2-3-4-5-6-11-18(14-19)20-13-12-16-9-7-8-10-17(16)15-20/h16-18H,2-15,19H2,1H3
InChIKeyAAEYBKIZLNOFQW-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.19
Rot. Bonds8

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine (PubChem CID 43620229) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine
PubChem CID43620229
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine
SMILESCCCCCCCC(CN)N1CCC2CCCCC2C1
InChIInChI=1S/C18H36N2/c1-2-3-4-5-6-11-18(14-19)20-13-12-16-9-7-8-10-17(16)15-20/h16-18H,2-15,19H2,1H3
InChIKeyAAEYBKIZLNOFQW-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)nonan-1-amine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine (CID 43620229) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine is CCCCCCCC(CN)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine?
The InChIKey is AAEYBKIZLNOFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-2-3-4-5-6-11-18(14-19)20-13-12-16-9-7-8-10-17(16)15-20/h16-18H,2-15,19H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine has a molecular weight of 280.50 g/mol, XLogP of 4.19, 8 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)nonan-1-amine is sourced from PubChem (CID 43620229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).