1,4-diazocan-1-amine;hydrate

C6H17N3O — CID 175014170

IUPAC1,4-diazocan-1-amine;hydrate
SMILESNN1CCCCNCC1.O
InChIInChI=1S/C6H15N3.H2O/c7-9-5-2-1-3-8-4-6-9;/h8H,1-7H2;1H2
InChIKeyORVCKMJQWOOCOX-UHFFFAOYSA-N
MW147.22 g/mol
LogP-1.28
Rot. Bonds

About 1,4-diazocan-1-amine;hydrate

1,4-diazocan-1-amine;hydrate (PubChem CID 175014170) has the molecular formula C6H17N3O and a molecular weight of 147.22 g/mol. Its IUPAC name is 1,4-diazocan-1-amine;hydrate.

Molecular Properties

Compound Name1,4-diazocan-1-amine;hydrate
PubChem CID175014170
Molecular FormulaC6H17N3O
Molecular Weight147.22 g/mol
Exact Mass147.14
IUPAC Name1,4-diazocan-1-amine;hydrate
SMILESNN1CCCCNCC1.O
InChIInChI=1S/C6H15N3.H2O/c7-9-5-2-1-3-8-4-6-9;/h8H,1-7H2;1H2
InChIKeyORVCKMJQWOOCOX-UHFFFAOYSA-N
XLogP-1.28
TPSA72.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-triazacycloundecan-7-amine
CID 167058568
1,3-diazocan-1-amine
CID 67336202
4-methylpiperazin-1-amine;1-methylpiperazine
CID 158167990
1,6-diazecan-1-ylphosphane
CID 91505581
1-methyl-1,6,11,16-tetrazacycloicosane
CID 22113601
1,6-dimethyl-1,6,11,16-tetrazacycloicosane
CID 22113785
bis(piperidine);hydrate;tetrahydrochloride
CID 67752585
1,5-diazonan-1-ylphosphane
CID 89030941
1,4,8,11-tetrazabicyclo[9.5.2]octadecane
CID 6396556
1-methylpiperazine;bis(piperidine);pyrrolidine
CID 164970111
azacycloheptadecane
CID 22627811
piperazine;pyrrolidine
CID 22624324

Frequently Asked Questions

What is the IUPAC name of 1,4-diazocan-1-amine;hydrate?
The IUPAC name of 1,4-diazocan-1-amine;hydrate (CID 175014170) is 1,4-diazocan-1-amine;hydrate.
What is the SMILES notation for 1,4-diazocan-1-amine;hydrate?
The canonical SMILES for 1,4-diazocan-1-amine;hydrate is NN1CCCCNCC1.O.
What is the InChIKey of 1,4-diazocan-1-amine;hydrate?
The InChIKey is ORVCKMJQWOOCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3.H2O/c7-9-5-2-1-3-8-4-6-9;/h8H,1-7H2;1H2.
What are the key properties of 1,4-diazocan-1-amine;hydrate?
1,4-diazocan-1-amine;hydrate has a molecular weight of 147.22 g/mol, XLogP of -1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazocan-1-amine;hydrate is sourced from PubChem (CID 175014170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).