3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione

C18H17NO5 — CID 14563142

IUPAC3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione
SMILESCCNCc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C18H17NO5/c1-3-19-8-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-7,19-21H,3,8H2,1-2H3
InChIKeyIPFSTVIMLAWGJK-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.99
Rot. Bonds4

About 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione

3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione (PubChem CID 14563142) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione
PubChem CID14563142
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione
SMILESCCNCc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C18H17NO5/c1-3-19-8-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-7,19-21H,3,8H2,1-2H3
InChIKeyIPFSTVIMLAWGJK-UHFFFAOYSA-N
XLogP1.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione?
The IUPAC name of 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione (CID 14563142) is 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione.
What is the SMILES notation for 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione?
The canonical SMILES for 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione is CCNCc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.
What is the InChIKey of 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione?
The InChIKey is IPFSTVIMLAWGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-19-8-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-7,19-21H,3,8H2,1-2H3.
What are the key properties of 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione?
3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione has a molecular weight of 327.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-1,8-dihydroxy-6-methoxyanthracene-9,10-dione is sourced from PubChem (CID 14563142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).