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

C23H33N — CID 24825421

IUPAC(3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(C)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C23H33N/c1-4-6-12-19(11-5-2)22-17-20-13-10-16-23(20,18(22)3)24-21-14-8-7-9-15-21/h7-9,12,14-15,20,24H,4-6,10-11,13,16-17H2,1-3H3/b19-12+/t20-,23-/m1/s1
InChIKeyNRXJHUMFSREFEA-ACNBWNNBSA-N
MW323.52 g/mol
LogP6.88
Rot. Bonds7

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

(3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825421) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is (3aS,6aR)-4-methyl-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-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825421
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Name(3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(C)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C23H33N/c1-4-6-12-19(11-5-2)22-17-20-13-10-16-23(20,18(22)3)24-21-14-8-7-9-15-21/h7-9,12,14-15,20,24H,4-6,10-11,13,16-17H2,1-3H3/b19-12+/t20-,23-/m1/s1
InChIKeyNRXJHUMFSREFEA-ACNBWNNBSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methyl-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-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825421) is (3aS,6aR)-4-methyl-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-methyl-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-methyl-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(C)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is NRXJHUMFSREFEA-ACNBWNNBSA-N. The full InChI is InChI=1S/C23H33N/c1-4-6-12-19(11-5-2)22-17-20-13-10-16-23(20,18(22)3)24-21-14-8-7-9-15-21/h7-9,12,14-15,20,24H,4-6,10-11,13,16-17H2,1-3H3/b19-12+/t20-,23-/m1/s1.
What are the key properties of (3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 323.52 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).