1,3,7-triazacycloundecan-7-amine

C8H20N4 — CID 167058568

IUPAC1,3,7-triazacycloundecan-7-amine
SMILESNN1CCCCNCNCCC1
InChIInChI=1S/C8H20N4/c9-12-6-2-1-4-10-8-11-5-3-7-12/h10-11H,1-9H2
InChIKeyJJGQRPFGSMLDLE-UHFFFAOYSA-N
MW172.28 g/mol
LogP-0.52
Rot. Bonds

About 1,3,7-triazacycloundecan-7-amine

1,3,7-triazacycloundecan-7-amine (PubChem CID 167058568) has the molecular formula C8H20N4 and a molecular weight of 172.28 g/mol. Its IUPAC name is 1,3,7-triazacycloundecan-7-amine.

Molecular Properties

Compound Name1,3,7-triazacycloundecan-7-amine
PubChem CID167058568
Molecular FormulaC8H20N4
Molecular Weight172.28 g/mol
Exact Mass172.17
IUPAC Name1,3,7-triazacycloundecan-7-amine
SMILESNN1CCCCNCNCCC1
InChIInChI=1S/C8H20N4/c9-12-6-2-1-4-10-8-11-5-3-7-12/h10-11H,1-9H2
InChIKeyJJGQRPFGSMLDLE-UHFFFAOYSA-N
XLogP-0.52
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazocan-1-amine;hydrate
CID 175014170
1,3-diazocan-1-amine
CID 67336202
1,3-diazacyclotridecane
CID 67161330
1,5-diazonan-1-ylphosphane
CID 89030941
1-methyl-1,6,11,16-tetrazacycloicosane
CID 22113601
1,6-diazecan-1-ylphosphane
CID 91505581
1,6-dimethyl-1,6,11,16-tetrazacycloicosane
CID 22113785
azane;1,3,6,10-tetrazacyclododecane
CID 174902715
1,3,5,8,12-pentazacyclotetradecane
CID 15757242
4,5-dihydro-1H-pyrazole-3-carboxylic acid;piperidin-1-amine
CID 172838515
2-methylpropan-2-amine;pyrrolidine
CID 167503622
diazinane;ethane;imidazolidine;piperidine
CID 143528703

Frequently Asked Questions

What is the IUPAC name of 1,3,7-triazacycloundecan-7-amine?
The IUPAC name of 1,3,7-triazacycloundecan-7-amine (CID 167058568) is 1,3,7-triazacycloundecan-7-amine.
What is the SMILES notation for 1,3,7-triazacycloundecan-7-amine?
The canonical SMILES for 1,3,7-triazacycloundecan-7-amine is NN1CCCCNCNCCC1.
What is the InChIKey of 1,3,7-triazacycloundecan-7-amine?
The InChIKey is JJGQRPFGSMLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4/c9-12-6-2-1-4-10-8-11-5-3-7-12/h10-11H,1-9H2.
What are the key properties of 1,3,7-triazacycloundecan-7-amine?
1,3,7-triazacycloundecan-7-amine has a molecular weight of 172.28 g/mol, XLogP of -0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-triazacycloundecan-7-amine is sourced from PubChem (CID 167058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).