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

C19H18N2O2 — CID 91244100

IUPAC6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C19H18N2O2/c1-19(13-8-5-9-14(20)10-13)15-16(19)18(23)21(17(15)22)11-12-6-3-2-4-7-12/h2-10,22-23H,11,20H2,1H3
InChIKeyNSABOPFPZHZXNB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds3

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

6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91244100) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91244100
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C19H18N2O2/c1-19(13-8-5-9-14(20)10-13)15-16(19)18(23)21(17(15)22)11-12-6-3-2-4-7-12/h2-10,22-23H,11,20H2,1H3
InChIKeyNSABOPFPZHZXNB-UHFFFAOYSA-N
XLogP3.20
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol with MolForge

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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-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91244100) is 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CC1(c2cccc(N)c2)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is NSABOPFPZHZXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(13-8-5-9-14(20)10-13)15-16(19)18(23)21(17(15)22)11-12-6-3-2-4-7-12/h2-10,22-23H,11,20H2,1H3.
What are the key properties of 6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
6-(3-aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 306.37 g/mol, XLogP of 3.20, 3 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-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91244100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).