(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine

C10H20N2 — CID 6453796

IUPAC(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine
SMILESCN1CC[C@H]2CC[C@H](N)C[C@H]2C1
InChIInChI=1S/C10H20N2/c1-12-5-4-8-2-3-10(11)6-9(8)7-12/h8-10H,2-7,11H2,1H3/t8-,9+,10+/m1/s1
InChIKeyZOABPDGLBFOLMU-UTLUCORTSA-N
MW168.28 g/mol
LogP1.07
Rot. Bonds

About (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine

(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine (PubChem CID 6453796) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine
PubChem CID6453796
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine
SMILESCN1CC[C@H]2CC[C@H](N)C[C@H]2C1
InChIInChI=1S/C10H20N2/c1-12-5-4-8-2-3-10(11)6-9(8)7-12/h8-10H,2-7,11H2,1H3/t8-,9+,10+/m1/s1
InChIKeyZOABPDGLBFOLMU-UTLUCORTSA-N
XLogP1.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine?
The IUPAC name of (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine (CID 6453796) is (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine.
What is the SMILES notation for (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine?
The canonical SMILES for (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine is CN1CC[C@H]2CC[C@H](N)C[C@H]2C1.
What is the InChIKey of (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine?
The InChIKey is ZOABPDGLBFOLMU-UTLUCORTSA-N. The full InChI is InChI=1S/C10H20N2/c1-12-5-4-8-2-3-10(11)6-9(8)7-12/h8-10H,2-7,11H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine?
(4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine has a molecular weight of 168.28 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 6453796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).