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

C14H28N2 — CID 79409569

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)C(C)N1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2/c1-11(9-15)12(2)16-8-7-13-5-3-4-6-14(13)10-16/h11-14H,3-10,15H2,1-2H3
InChIKeySRPZNQYRMGLCJT-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.48
Rot. Bonds3

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine (PubChem CID 79409569) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine
PubChem CID79409569
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)C(C)N1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2/c1-11(9-15)12(2)16-8-7-13-5-3-4-6-14(13)10-16/h11-14H,3-10,15H2,1-2H3
InChIKeySRPZNQYRMGLCJT-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine (CID 79409569) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine is CC(CN)C(C)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine?
The InChIKey is SRPZNQYRMGLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-11(9-15)12(2)16-8-7-13-5-3-4-6-14(13)10-16/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-1-amine has a molecular weight of 224.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 79409569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).