2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one

C13H21NO — CID 3021241

IUPAC2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCCNCC1CC2=C(CCCC2)C1=O
InChIInChI=1S/C13H21NO/c1-2-7-14-9-11-8-10-5-3-4-6-12(10)13(11)15/h11,14H,2-9H2,1H3
InChIKeyQQWLOKQDZLULQU-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.45
Rot. Bonds4

About 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one

2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 3021241) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID3021241
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCCNCC1CC2=C(CCCC2)C1=O
InChIInChI=1S/C13H21NO/c1-2-7-14-9-11-8-10-5-3-4-6-12(10)13(11)15/h11,14H,2-9H2,1H3
InChIKeyQQWLOKQDZLULQU-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one (CID 3021241) is 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one is CCCNCC1CC2=C(CCCC2)C1=O.
What is the InChIKey of 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is QQWLOKQDZLULQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-7-14-9-11-8-10-5-3-4-6-12(10)13(11)15/h11,14H,2-9H2,1H3.
What are the key properties of 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylaminomethyl)-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 3021241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).