4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

C28H35NO — CID 155299048

IUPAC4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)C12CCC(O)C1CC(CCCCCC)=C2c1cccc(N)c1
InChIInChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3
InChIKeyJRHUBWCWSLWNLG-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.87
Rot. Bonds8

About 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155299048) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155299048
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)C12CCC(O)C1CC(CCCCCC)=C2c1cccc(N)c1
InChIInChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3
InChIKeyJRHUBWCWSLWNLG-UHFFFAOYSA-N
XLogP6.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol with MolForge

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Related Compounds

(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
CID 155526845
[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 153312869
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 153312879
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 155535510
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 155524650
[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 175901335
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 138857911
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52937450
(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
CID 153312876
(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
CID 52937447
10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
CID 156623947

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155299048) is 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(c1ccccc1)C12CCC(O)C1CC(CCCCCC)=C2c1cccc(N)c1.
What is the InChIKey of 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is JRHUBWCWSLWNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3.
What are the key properties of 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 401.59 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155299048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).