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

C28H34BrN — CID 24825423

IUPAC(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2ccc(Br)cc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C28H34BrN/c1-3-5-11-21(10-4-2)26-20-23-12-9-19-28(23,30-25-13-7-6-8-14-25)27(26)22-15-17-24(29)18-16-22/h6-8,11,13-18,23,30H,3-5,9-10,12,19-20H2,1-2H3/b21-11+/t23-,28+/m1/s1
InChIKeyDRZHWPDAIXLQBC-DBRJDOIQSA-N
MW464.49 g/mol
LogP8.78
Rot. Bonds8

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

(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825423) has the molecular formula C28H34BrN and a molecular weight of 464.49 g/mol. Its IUPAC name is (3aS,6aR)-4-(4-bromophenyl)-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-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825423
Molecular FormulaC28H34BrN
Molecular Weight464.49 g/mol
Exact Mass463.19
IUPAC Name(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2ccc(Br)cc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C28H34BrN/c1-3-5-11-21(10-4-2)26-20-23-12-9-19-28(23,30-25-13-7-6-8-14-25)27(26)22-15-17-24(29)18-16-22/h6-8,11,13-18,23,30H,3-5,9-10,12,19-20H2,1-2H3/b21-11+/t23-,28+/m1/s1
InChIKeyDRZHWPDAIXLQBC-DBRJDOIQSA-N
XLogP8.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(4-bromophenyl)-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-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825423) is (3aS,6aR)-4-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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(c2ccc(Br)cc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is DRZHWPDAIXLQBC-DBRJDOIQSA-N. The full InChI is InChI=1S/C28H34BrN/c1-3-5-11-21(10-4-2)26-20-23-12-9-19-28(23,30-25-13-7-6-8-14-25)27(26)22-15-17-24(29)18-16-22/h6-8,11,13-18,23,30H,3-5,9-10,12,19-20H2,1-2H3/b21-11+/t23-,28+/m1/s1.
What are the key properties of (3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 464.49 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).