2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane

C13H28N2 — CID 142426547

IUPAC2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane
SMILESCCC.CN1CC2CCCCC2CC1N
InChIInChI=1S/C10H20N2.C3H8/c1-12-7-9-5-3-2-4-8(9)6-10(12)11;1-3-2/h8-10H,2-7,11H2,1H3;3H2,1-2H3
InChIKeyVJQSJEZTAKCAMB-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.83
Rot. Bonds

About 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane

2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane (PubChem CID 142426547) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane.

Molecular Properties

Compound Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane
PubChem CID142426547
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane
SMILESCCC.CN1CC2CCCCC2CC1N
InChIInChI=1S/C10H20N2.C3H8/c1-12-7-9-5-3-2-4-8(9)6-10(12)11;1-3-2/h8-10H,2-7,11H2,1H3;3H2,1-2H3
InChIKeyVJQSJEZTAKCAMB-UHFFFAOYSA-N
XLogP2.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane?
The IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane (CID 142426547) is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane.
What is the SMILES notation for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane?
The canonical SMILES for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane is CCC.CN1CC2CCCCC2CC1N.
What is the InChIKey of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane?
The InChIKey is VJQSJEZTAKCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C3H8/c1-12-7-9-5-3-2-4-8(9)6-10(12)11;1-3-2/h8-10H,2-7,11H2,1H3;3H2,1-2H3.
What are the key properties of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane?
2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane has a molecular weight of 212.38 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-amine;propane is sourced from PubChem (CID 142426547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).