1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine

C8H18N4 — CID 166929131

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine
SMILESCNC(N)N1C2CCC1CNC2
InChIInChI=1S/C8H18N4/c1-10-8(9)12-6-2-3-7(12)5-11-4-6/h6-8,10-11H,2-5,9H2,1H3
InChIKeyVWFKGOUBBWADEU-UHFFFAOYSA-N
MW170.26 g/mol
LogP-1.12
Rot. Bonds2

About 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine (PubChem CID 166929131) has the molecular formula C8H18N4 and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine
PubChem CID166929131
Molecular FormulaC8H18N4
Molecular Weight170.26 g/mol
Exact Mass170.15
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine
SMILESCNC(N)N1C2CCC1CNC2
InChIInChI=1S/C8H18N4/c1-10-8(9)12-6-2-3-7(12)5-11-4-6/h6-8,10-11H,2-5,9H2,1H3
InChIKeyVWFKGOUBBWADEU-UHFFFAOYSA-N
XLogP-1.12
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine (CID 166929131) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine is CNC(N)N1C2CCC1CNC2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine?
The InChIKey is VWFKGOUBBWADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4/c1-10-8(9)12-6-2-3-7(12)5-11-4-6/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine has a molecular weight of 170.26 g/mol, XLogP of -1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N'-methylmethanediamine is sourced from PubChem (CID 166929131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).