[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine

C9H18N2 — CID 155095679

IUPAC[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine
SMILESNC[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C9H18N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-7,10H2/t8-,9-/m1/s1
InChIKeyNVXQOSKPWPQCIH-RKDXNWHRSA-N
MW154.26 g/mol
LogP0.72
Rot. Bonds1

About [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine

[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine (PubChem CID 155095679) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine.

Molecular Properties

Compound Name[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine
PubChem CID155095679
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine
SMILESNC[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C9H18N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-7,10H2/t8-,9-/m1/s1
InChIKeyNVXQOSKPWPQCIH-RKDXNWHRSA-N
XLogP0.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine with MolForge

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Related Compounds

1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
CID 75193259
[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
CID 55282198
2-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl)acetic acid
CID 18335043
N-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-ylmethyl)-N-methylformamide
CID 19833406
(1-cyclopropylcyclooctyl)methanamine
CID 130515109
(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 53392851
N-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-ylmethyl)-N-ethylformamide
CID 19833400
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ol
CID 70541295
10,10-difluoro-8-azabicyclo[4.3.1]decan-1-amine
CID 167733073
(3-cyclopentylpyrrolidin-3-yl)methanol
CID 82945260
N-(3-azabicyclo[3.2.0]heptan-1-ylmethyl)propan-2-amine
CID 165487311
1-(2-methylpropyl)-3-azabicyclo[3.2.0]heptane
CID 84763447

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine?
The IUPAC name of [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine (CID 155095679) is [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine.
What is the SMILES notation for [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine?
The canonical SMILES for [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine is NC[C@@]12CCCC[C@@H]1CNC2.
What is the InChIKey of [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine?
The InChIKey is NVXQOSKPWPQCIH-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-7,10H2/t8-,9-/m1/s1.
What are the key properties of [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine?
[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine has a molecular weight of 154.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine is sourced from PubChem (CID 155095679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).