(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

C26H39N — CID 11132282

IUPAC(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(CCCC)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C26H39N/c1-4-7-14-21(13-6-3)24-20-22-15-12-19-26(22,25(24)18-8-5-2)27-23-16-10-9-11-17-23/h9-11,14,16-17,22,27H,4-8,12-13,15,18-20H2,1-3H3/b21-14+/t22-,26+/m1/s1
InChIKeyFPIRGXKPVCJMEC-HGTWAIQFSA-N
MW365.61 g/mol
LogP8.05
Rot. Bonds10

About (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 11132282) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.

Molecular Properties

Compound Name(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID11132282
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Name(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(CCCC)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C26H39N/c1-4-7-14-21(13-6-3)24-20-22-15-12-19-26(22,25(24)18-8-5-2)27-23-16-10-9-11-17-23/h9-11,14,16-17,22,27H,4-8,12-13,15,18-20H2,1-3H3/b21-14+/t22-,26+/m1/s1
InChIKeyFPIRGXKPVCJMEC-HGTWAIQFSA-N
XLogP8.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The IUPAC name of (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 11132282) is (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.
What is the SMILES notation for (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The canonical SMILES for (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is CCC/C=C(\CCC)C1=C(CCCC)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is FPIRGXKPVCJMEC-HGTWAIQFSA-N. The full InChI is InChI=1S/C26H39N/c1-4-7-14-21(13-6-3)24-20-22-15-12-19-26(22,25(24)18-8-5-2)27-23-16-10-9-11-17-23/h9-11,14,16-17,22,27H,4-8,12-13,15,18-20H2,1-3H3/b21-14+/t22-,26+/m1/s1.
What are the key properties of (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 365.61 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-butyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 11132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).