2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C9H18N2 — CID 77447463

IUPAC2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCN1CC2CCC(N)CC2C1
InChIInChI=1S/C9H18N2/c1-11-5-7-2-3-9(10)4-8(7)6-11/h7-9H,2-6,10H2,1H3
InChIKeyXIBWVLMVXUPBMI-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.68
Rot. Bonds

About 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 77447463) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID77447463
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCN1CC2CCC(N)CC2C1
InChIInChI=1S/C9H18N2/c1-11-5-7-2-3-9(10)4-8(7)6-11/h7-9H,2-6,10H2,1H3
InChIKeyXIBWVLMVXUPBMI-UHFFFAOYSA-N
XLogP0.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 77447463) is 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CN1CC2CCC(N)CC2C1.
What is the InChIKey of 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is XIBWVLMVXUPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-11-5-7-2-3-9(10)4-8(7)6-11/h7-9H,2-6,10H2,1H3.
What are the key properties of 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 154.26 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 77447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).