(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C15H22N2 — CID 82390798

IUPAC(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESN[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H22N2/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,16H2/t13-,14+,15-/m1/s1
InChIKeyDEDUBZVXFIONOV-QLFBSQMISA-N
MW230.36 g/mol
LogP2.25
Rot. Bonds2

About (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 82390798) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID82390798
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESN[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H22N2/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,16H2/t13-,14+,15-/m1/s1
InChIKeyDEDUBZVXFIONOV-QLFBSQMISA-N
XLogP2.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82385393
2-[(6-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 114937577
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine
CID 90405473
1-(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)pyrrolidin-3-amine
CID 130992940
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 82390798) is (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is N[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is DEDUBZVXFIONOV-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22N2/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,16H2/t13-,14+,15-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 230.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 82390798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).