(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine

C10H20N2 — CID 129406942

IUPAC(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
SMILESCN(C)[C@@H]1CCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C10H20N2/c1-12(2)10-5-3-4-8-6-11-7-9(8)10/h8-11H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyMWWXUPBDUJCOLX-LPEHRKFASA-N
MW168.28 g/mol
LogP0.94
Rot. Bonds1

About (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine

(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine (PubChem CID 129406942) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
PubChem CID129406942
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
SMILESCN(C)[C@@H]1CCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C10H20N2/c1-12(2)10-5-3-4-8-6-11-7-9(8)10/h8-11H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyMWWXUPBDUJCOLX-LPEHRKFASA-N
XLogP0.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine with MolForge

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Related Compounds

(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
CID 124812846
N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
CID 121229731
(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 72942391
(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 130759633
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 67080793
(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;propane
CID 144941558
(3aR)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-pentaleno[1,2-c]pyrrole
CID 170152236
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide
CID 131647491
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate
CID 167735471
4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 146675751
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethanol
CID 168986693
CID 172701380
CID 172701380

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The IUPAC name of (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine (CID 129406942) is (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine.
What is the SMILES notation for (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The canonical SMILES for (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine is CN(C)[C@@H]1CCC[C@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The InChIKey is MWWXUPBDUJCOLX-LPEHRKFASA-N. The full InChI is InChI=1S/C10H20N2/c1-12(2)10-5-3-4-8-6-11-7-9(8)10/h8-11H,3-7H2,1-2H3/t8-,9-,10+/m0/s1.
What are the key properties of (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine has a molecular weight of 168.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine is sourced from PubChem (CID 129406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).