(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

C28H37N — CID 24825437

IUPAC(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc(C)c3C)CCC[C@@H]2C1
InChIInChI=1S/C28H37N/c1-4-5-6-8-16-24-20-25-17-12-19-28(25,27(24)23-14-9-7-10-15-23)29-26-18-11-13-21(2)22(26)3/h7,9-11,13-15,18,25,29H,4-6,8,12,16-17,19-20H2,1-3H3/t25-,28+/m1/s1
InChIKeySUVVTAUKFUDGSY-NAKRPHOHSA-N
MW387.61 g/mol
LogP8.08
Rot. Bonds8

About (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825437) has the molecular formula C28H37N and a molecular weight of 387.61 g/mol. Its IUPAC name is (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825437
Molecular FormulaC28H37N
Molecular Weight387.61 g/mol
Exact Mass387.29
IUPAC Name(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc(C)c3C)CCC[C@@H]2C1
InChIInChI=1S/C28H37N/c1-4-5-6-8-16-24-20-25-17-12-19-28(25,27(24)23-14-9-7-10-15-23)29-26-18-11-13-21(2)22(26)3/h7,9-11,13-15,18,25,29H,4-6,8,12,16-17,19-20H2,1-3H3/t25-,28+/m1/s1
InChIKeySUVVTAUKFUDGSY-NAKRPHOHSA-N
XLogP8.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The IUPAC name of (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825437) is (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.
What is the SMILES notation for (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The canonical SMILES for (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is CCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc(C)c3C)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is SUVVTAUKFUDGSY-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H37N/c1-4-5-6-8-16-24-20-25-17-12-19-28(25,27(24)23-14-9-7-10-15-23)29-26-18-11-13-21(2)22(26)3/h7,9-11,13-15,18,25,29H,4-6,8,12,16-17,19-20H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 387.61 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).