9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione

C20H28N2O2 — CID 13324464

IUPAC9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
SMILESCCCCNCC1CCc2cc(C)c3c(c2C1=O)C(C)CC(=O)N3
InChIInChI=1S/C20H28N2O2/c1-4-5-8-21-11-15-7-6-14-9-13(3)19-17(18(14)20(15)24)12(2)10-16(23)22-19/h9,12,15,21H,4-8,10-11H2,1-3H3,(H,22,23)
InChIKeyMTSVNBQWUSMPFK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.58
Rot. Bonds5

About 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione

9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione (PubChem CID 13324464) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione.

Molecular Properties

Compound Name9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
PubChem CID13324464
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
SMILESCCCCNCC1CCc2cc(C)c3c(c2C1=O)C(C)CC(=O)N3
InChIInChI=1S/C20H28N2O2/c1-4-5-8-21-11-15-7-6-14-9-13(3)19-17(18(14)20(15)24)12(2)10-16(23)22-19/h9,12,15,21H,4-8,10-11H2,1-3H3,(H,22,23)
InChIKeyMTSVNBQWUSMPFK-UHFFFAOYSA-N
XLogP3.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The IUPAC name of 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione (CID 13324464) is 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione.
What is the SMILES notation for 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The canonical SMILES for 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione is CCCCNCC1CCc2cc(C)c3c(c2C1=O)C(C)CC(=O)N3.
What is the InChIKey of 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The InChIKey is MTSVNBQWUSMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-5-8-21-11-15-7-6-14-9-13(3)19-17(18(14)20(15)24)12(2)10-16(23)22-19/h9,12,15,21H,4-8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione has a molecular weight of 328.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(butylaminomethyl)-1,5-dimethyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione is sourced from PubChem (CID 13324464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).