3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione

C19H19NO4 — CID 14563138

IUPAC3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESCCCCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H19NO4/c1-2-3-7-20-10-11-8-13-17(15(22)9-11)19(24)16-12(18(13)23)5-4-6-14(16)21/h4-6,8-9,20-22H,2-3,7,10H2,1H3
InChIKeyVPPQFQPRCJEPAD-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.76
Rot. Bonds5

About 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione

3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 14563138) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
PubChem CID14563138
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESCCCCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H19NO4/c1-2-3-7-20-10-11-8-13-17(15(22)9-11)19(24)16-12(18(13)23)5-4-6-14(16)21/h4-6,8-9,20-22H,2-3,7,10H2,1H3
InChIKeyVPPQFQPRCJEPAD-UHFFFAOYSA-N
XLogP2.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione (CID 14563138) is 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione is CCCCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is VPPQFQPRCJEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-3-7-20-10-11-8-13-17(15(22)9-11)19(24)16-12(18(13)23)5-4-6-14(16)21/h4-6,8-9,20-22H,2-3,7,10H2,1H3.
What are the key properties of 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione?
3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 325.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 14563138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).