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

C16H24N2 — CID 82385393

IUPAC(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESC[C@H]1CC[C@@H](N)[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C16H24N2/c1-12-7-8-16(17)15-11-18(10-14(12)15)9-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,17H2,1H3/t12-,14-,15-,16+/m0/s1
InChIKeyCDZQJQWXULZXMK-QCEMKRCNSA-N
MW244.38 g/mol
LogP2.49
Rot. Bonds2

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

(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 82385393) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID82385393
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESC[C@H]1CC[C@@H](N)[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C16H24N2/c1-12-7-8-16(17)15-11-18(10-14(12)15)9-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,17H2,1H3/t12-,14-,15-,16+/m0/s1
InChIKeyCDZQJQWXULZXMK-QCEMKRCNSA-N
XLogP2.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(6S)-3-benzyl-7-ethyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 174034273

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 82385393) is (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is C[C@H]1CC[C@@H](N)[C@H]2CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is CDZQJQWXULZXMK-QCEMKRCNSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-7-8-16(17)15-11-18(10-14(12)15)9-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,17H2,1H3/t12-,14-,15-,16+/m0/s1.
What are the key properties of (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 244.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 82385393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).