6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C20H20N2O2 — CID 91344944

IUPAC6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H20N2O2/c1-2-20(14-9-6-10-15(21)11-14)16-17(20)19(24)22(18(16)23)12-13-7-4-3-5-8-13/h3-11,23-24H,2,12,21H2,1H3
InChIKeyNLAOCRDQWLHZES-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.59
Rot. Bonds4

About 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91344944) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91344944
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H20N2O2/c1-2-20(14-9-6-10-15(21)11-14)16-17(20)19(24)22(18(16)23)12-13-7-4-3-5-8-13/h3-11,23-24H,2,12,21H2,1H3
InChIKeyNLAOCRDQWLHZES-UHFFFAOYSA-N
XLogP3.59
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-Methyl-5-phenyl-3-[(phenylamino)methylidene]-2,3-dihydro-1H-pyrrol-2-one
CID 768812
3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
3-Hexyl-6-(3-nitrophenyl)-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91060313
3-Benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91237343
6-(3-Aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91312947
2-[3-(4-Phenylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53714292
3-Benzyl-6-methyl-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53786639
3-[(4-Aminophenyl)methyl]-1-benzylpyrrole-2,5-diol
CID 53816358

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91344944) is 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is NLAOCRDQWLHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-20(14-9-6-10-15(21)11-14)16-17(20)19(24)22(18(16)23)12-13-7-4-3-5-8-13/h3-11,23-24H,2,12,21H2,1H3.
What are the key properties of 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 320.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91344944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).