3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride

C13H28Cl3N3 — CID 70298410

IUPAC3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride
SMILESCN1C2CCC1CC(N1CCCNCC1)C2.Cl.Cl.Cl
InChIInChI=1S/C13H25N3.3ClH/c1-15-11-3-4-12(15)10-13(9-11)16-7-2-5-14-6-8-16;;;/h11-14H,2-10H2,1H3;3*1H
InChIKeyYRZONJKGMSXLKX-UHFFFAOYSA-N
MW332.75 g/mol
LogP2.17
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride

3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride (PubChem CID 70298410) has the molecular formula C13H28Cl3N3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride
PubChem CID70298410
Molecular FormulaC13H28Cl3N3
Molecular Weight332.75 g/mol
Exact Mass331.13
IUPAC Name3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride
SMILESCN1C2CCC1CC(N1CCCNCC1)C2.Cl.Cl.Cl
InChIInChI=1S/C13H25N3.3ClH/c1-15-11-3-4-12(15)10-13(9-11)16-7-2-5-14-6-8-16;;;/h11-14H,2-10H2,1H3;3*1H
InChIKeyYRZONJKGMSXLKX-UHFFFAOYSA-N
XLogP2.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride?
The IUPAC name of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride (CID 70298410) is 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride is CN1C2CCC1CC(N1CCCNCC1)C2.Cl.Cl.Cl.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride?
The InChIKey is YRZONJKGMSXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3.3ClH/c1-15-11-3-4-12(15)10-13(9-11)16-7-2-5-14-6-8-16;;;/h11-14H,2-10H2,1H3;3*1H.
What are the key properties of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride?
3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride has a molecular weight of 332.75 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane;trihydrochloride is sourced from PubChem (CID 70298410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).