(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine

C24H39N — CID 155539542

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H39N/c1-18(2)10-8-11-19(3)21-15-16-22-23(14-9-17-24(21,22)4)25-20-12-6-5-7-13-20/h5-7,12-13,18-19,21-23,25H,8-11,14-17H2,1-4H3/t19-,21-,22+,23+,24-/m1/s1
InChIKeyYTXBHZJKDMAVIP-SAKKWRDPSA-N
MW341.58 g/mol
LogP7.15
Rot. Bonds7

About (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine

(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine (PubChem CID 155539542) has the molecular formula C24H39N and a molecular weight of 341.58 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine
PubChem CID155539542
Molecular FormulaC24H39N
Molecular Weight341.58 g/mol
Exact Mass341.31
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H39N/c1-18(2)10-8-11-19(3)21-15-16-22-23(14-9-17-24(21,22)4)25-20-12-6-5-7-13-20/h5-7,12-13,18-19,21-23,25H,8-11,14-17H2,1-4H3/t19-,21-,22+,23+,24-/m1/s1
InChIKeyYTXBHZJKDMAVIP-SAKKWRDPSA-N
XLogP7.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine (CID 155539542) is (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3ccccc3)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine?
The InChIKey is YTXBHZJKDMAVIP-SAKKWRDPSA-N. The full InChI is InChI=1S/C24H39N/c1-18(2)10-8-11-19(3)21-15-16-22-23(14-9-17-24(21,22)4)25-20-12-6-5-7-13-20/h5-7,12-13,18-19,21-23,25H,8-11,14-17H2,1-4H3/t19-,21-,22+,23+,24-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine?
(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine has a molecular weight of 341.58 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-N-phenyl-1,2,3,3a,4,5,6,7-octahydroinden-4-amine is sourced from PubChem (CID 155539542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).