1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one

C14H26N2O — CID 155218420

IUPAC1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one
SMILESCCCCCN1CC2CCC(C1)N2CC(C)=O
InChIInChI=1S/C14H26N2O/c1-3-4-5-8-15-10-13-6-7-14(11-15)16(13)9-12(2)17/h13-14H,3-11H2,1-2H3
InChIKeyYOYIRJICWTXVKT-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.91
Rot. Bonds6

About 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one

1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one (PubChem CID 155218420) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one
PubChem CID155218420
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one
SMILESCCCCCN1CC2CCC(C1)N2CC(C)=O
InChIInChI=1S/C14H26N2O/c1-3-4-5-8-15-10-13-6-7-14(11-15)16(13)9-12(2)17/h13-14H,3-11H2,1-2H3
InChIKeyYOYIRJICWTXVKT-UHFFFAOYSA-N
XLogP1.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one?
The IUPAC name of 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one (CID 155218420) is 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one.
What is the SMILES notation for 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one?
The canonical SMILES for 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one is CCCCCN1CC2CCC(C1)N2CC(C)=O.
What is the InChIKey of 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one?
The InChIKey is YOYIRJICWTXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-3-4-5-8-15-10-13-6-7-14(11-15)16(13)9-12(2)17/h13-14H,3-11H2,1-2H3.
What are the key properties of 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one?
1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one has a molecular weight of 238.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-one is sourced from PubChem (CID 155218420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).