Danitracen

C20H21NO — CID 35758

IUPAC10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol
SMILESCN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1
InChIInChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3
InChIKeyHLBRHTFSMMEHPK-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.10
Rot. Bonds

About Danitracen

Danitracen (PubChem CID 35758) has the molecular formula C20H21NO and a molecular weight of 291.40 g/mol. Its IUPAC name is 10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol.

Molecular Properties

Compound NameDanitracen
PubChem CID35758
Molecular FormulaC20H21NO
Molecular Weight291.40 g/mol
Exact Mass291.16
IUPAC Name10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol
SMILESCN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1
InChIInChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3
InChIKeyHLBRHTFSMMEHPK-UHFFFAOYSA-N
XLogP3.10
TPSA23.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity407

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

Terfenadine
CID 5405
Glemanserin
CID 71781
Lobelanidine
CID 442646
Terfenadine, (S)-
CID 6604035
10-Hydroxyamitriptyline, (E)-
CID 6454906
10-Hydroxyamitriptyline
CID 155720
(R)-(+)-Terfenadine
CID 7048803
10S-hydroxylobel-7-ene
CID 10687251
8R-hydroxylobelane
CID 10782198
10S-hydroxylobelane
CID 10782199
8S-hydroxylobel-9-ene
CID 12018177
8R-hydroxylobel-9-ene
CID 12018178

Frequently Asked Questions

What is the IUPAC name of Danitracen?
The IUPAC name of Danitracen (CID 35758) is 10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol.
What is the SMILES notation for Danitracen?
The canonical SMILES for Danitracen is CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1.
What is the InChIKey of Danitracen?
The InChIKey is HLBRHTFSMMEHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3.
What are the key properties of Danitracen?
Danitracen has a molecular weight of 291.40 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Danitracen is sourced from PubChem (CID 35758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).