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

C30H41N — CID 24825439

IUPAC(3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(C(C)(C)C)cc3)CCC[C@@H]2C1
InChIInChI=1S/C30H41N/c1-5-6-7-9-15-24-22-26-16-12-21-30(26,28(24)23-13-10-8-11-14-23)31-27-19-17-25(18-20-27)29(2,3)4/h8,10-11,13-14,17-20,26,31H,5-7,9,12,15-16,21-22H2,1-4H3/t26-,30+/m1/s1
InChIKeyQAJWNVMZUPLQGY-VIZCGCQYSA-N
MW415.67 g/mol
LogP8.76
Rot. Bonds8

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

(3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825439) has the molecular formula C30H41N and a molecular weight of 415.67 g/mol. Its IUPAC name is (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825439
Molecular FormulaC30H41N
Molecular Weight415.67 g/mol
Exact Mass415.32
IUPAC Name(3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(C(C)(C)C)cc3)CCC[C@@H]2C1
InChIInChI=1S/C30H41N/c1-5-6-7-9-15-24-22-26-16-12-21-30(26,28(24)23-13-10-8-11-14-23)31-27-19-17-25(18-20-27)29(2,3)4/h8,10-11,13-14,17-20,26,31H,5-7,9,12,15-16,21-22H2,1-4H3/t26-,30+/m1/s1
InChIKeyQAJWNVMZUPLQGY-VIZCGCQYSA-N
XLogP8.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
4,4'-Dioctyldiphenylamine
CID 7569
1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
(3as,6ar)-5-[(4e)-Oct-4-En-4-Yl]-N,4-Diphenyl-2,3,6,6a-Tetrahydropentalen-3a(1h)-Amine
CID 10883540
Benzenamine, ar-nonyl-N-(nonylphenyl)-
CID 22168299
Benzenamine, 4-heptyl-N-(4-heptylphenyl)-
CID 103048
(3aS,6aR)-4-butyl-5-[(4E)-oct-4-en-4-yl]-N-phenyl-1,2,3,3a,6,6a-hexahydropentalen-3a-amine
CID 11132282
(3aS,6aR)-4-methyl-5-[(4E)-oct-4-en-4-yl]-N-phenyl-1,2,3,3a,6,6a-hexahydropentalen-3a-amine
CID 24825421
(3aS,6aR)-4-cyclohexyl-5-[(4E)-oct-4-en-4-yl]-N-phenyl-1,2,3,3a,6,6a-hexahydropentalen-3a-amine
CID 24825422
(3aS,6aR)-4-(4-bromophenyl)-5-[(4E)-oct-4-en-4-yl]-N-phenyl-1,2,3,3a,6,6a-hexahydropentalen-3a-amine
CID 24825423
(3aS,6aR)-5-[(3E)-hex-3-en-3-yl]-N,4-diphenyl-1,2,3,3a,6,6a-hexahydropentalen-3a-amine
CID 24825426

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The IUPAC name of (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825439) is (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.
What is the SMILES notation for (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The canonical SMILES for (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(C(C)(C)C)cc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is QAJWNVMZUPLQGY-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H41N/c1-5-6-7-9-15-24-22-26-16-12-21-30(26,28(24)23-13-10-8-11-14-23)31-27-19-17-25(18-20-27)29(2,3)4/h8,10-11,13-14,17-20,26,31H,5-7,9,12,15-16,21-22H2,1-4H3/t26-,30+/m1/s1.
What are the key properties of (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 415.67 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(4-tert-butylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).