9-(3-methylbutylamino)phenalen-1-one

C18H19NO — CID 129048800

IUPAC9-(3-methylbutylamino)phenalen-1-one
SMILESCC(C)CCNc1ccc2cccc3c2c1C(=O)C=C3
InChIInChI=1S/C18H19NO/c1-12(2)10-11-19-15-8-6-13-4-3-5-14-7-9-16(20)18(15)17(13)14/h3-9,12,19H,10-11H2,1-2H3
InChIKeySSMCRYPROKCGJY-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.51
Rot. Bonds4

About 9-(3-methylbutylamino)phenalen-1-one

9-(3-methylbutylamino)phenalen-1-one (PubChem CID 129048800) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 9-(3-methylbutylamino)phenalen-1-one.

Molecular Properties

Compound Name9-(3-methylbutylamino)phenalen-1-one
PubChem CID129048800
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name9-(3-methylbutylamino)phenalen-1-one
SMILESCC(C)CCNc1ccc2cccc3c2c1C(=O)C=C3
InChIInChI=1S/C18H19NO/c1-12(2)10-11-19-15-8-6-13-4-3-5-14-7-9-16(20)18(15)17(13)14/h3-9,12,19H,10-11H2,1-2H3
InChIKeySSMCRYPROKCGJY-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbutylamino)phenalen-1-one?
The IUPAC name of 9-(3-methylbutylamino)phenalen-1-one (CID 129048800) is 9-(3-methylbutylamino)phenalen-1-one.
What is the SMILES notation for 9-(3-methylbutylamino)phenalen-1-one?
The canonical SMILES for 9-(3-methylbutylamino)phenalen-1-one is CC(C)CCNc1ccc2cccc3c2c1C(=O)C=C3.
What is the InChIKey of 9-(3-methylbutylamino)phenalen-1-one?
The InChIKey is SSMCRYPROKCGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-12(2)10-11-19-15-8-6-13-4-3-5-14-7-9-16(20)18(15)17(13)14/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of 9-(3-methylbutylamino)phenalen-1-one?
9-(3-methylbutylamino)phenalen-1-one has a molecular weight of 265.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbutylamino)phenalen-1-one is sourced from PubChem (CID 129048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).