4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol

C23H19NO2 — CID 122222745

IUPAC4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol
SMILESOc1ccc(CC/N=C/c2c3ccccc3cc3ccccc23)cc1O
InChIInChI=1S/C23H19NO2/c25-22-10-9-16(13-23(22)26)11-12-24-15-21-19-7-3-1-5-17(19)14-18-6-2-4-8-20(18)21/h1-10,13-15,25-26H,11-12H2/b24-15+
InChIKeyGCXOQFMFMUJTHQ-BUVRLJJBSA-N
MW341.41 g/mol
LogP5.07
Rot. Bonds4

About 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol

4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol (PubChem CID 122222745) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol
PubChem CID122222745
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol
SMILESOc1ccc(CC/N=C/c2c3ccccc3cc3ccccc23)cc1O
InChIInChI=1S/C23H19NO2/c25-22-10-9-16(13-23(22)26)11-12-24-15-21-19-7-3-1-5-17(19)14-18-6-2-4-8-20(18)21/h1-10,13-15,25-26H,11-12H2/b24-15+
InChIKeyGCXOQFMFMUJTHQ-BUVRLJJBSA-N
XLogP5.07
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(anthracen-9-ylmethylideneamino)propan-1-ol
CID 4598040
3-(anthracen-9-ylmethylideneamino)-N-hydroxypropanamide
CID 15306192
1-(pentyliminomethyl)naphthalen-2-ol
CID 137231972
(NZ)-N-(anthracen-9-ylmethylidene)hydroxylamine
CID 5355154
N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine
CID 11104046
1-[2-(naphthalen-1-ylamino)ethyliminomethyl]naphthalen-2-ol
CID 137270230
[9-(methyliminomethyl)anthracen-2-yl]methanol
CID 57310667
3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]naphthalen-2-ol
CID 135549556
1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione
CID 148728950
1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137122372
1-(benzhydryliminomethyl)naphthalen-2-ol
CID 135592591

Frequently Asked Questions

What is the IUPAC name of 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol (CID 122222745) is 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol is Oc1ccc(CC/N=C/c2c3ccccc3cc3ccccc23)cc1O.
What is the InChIKey of 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol?
The InChIKey is GCXOQFMFMUJTHQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H19NO2/c25-22-10-9-16(13-23(22)26)11-12-24-15-21-19-7-3-1-5-17(19)14-18-6-2-4-8-20(18)21/h1-10,13-15,25-26H,11-12H2/b24-15+.
What are the key properties of 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol?
4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol has a molecular weight of 341.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 122222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).