1-(5-amino-1,5-diazocan-1-yl)ethanone

C8H17N3O — CID 170317022

IUPAC1-(5-amino-1,5-diazocan-1-yl)ethanone
SMILESCC(=O)N1CCCN(N)CCC1
InChIInChI=1S/C8H17N3O/c1-8(12)10-4-2-6-11(9)7-3-5-10/h2-7,9H2,1H3
InChIKeySESVDGLRWBSLHU-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.20
Rot. Bonds

About 1-(5-amino-1,5-diazocan-1-yl)ethanone

1-(5-amino-1,5-diazocan-1-yl)ethanone (PubChem CID 170317022) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(5-amino-1,5-diazocan-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1,5-diazocan-1-yl)ethanone
PubChem CID170317022
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1-(5-amino-1,5-diazocan-1-yl)ethanone
SMILESCC(=O)N1CCCN(N)CCC1
InChIInChI=1S/C8H17N3O/c1-8(12)10-4-2-6-11(9)7-3-5-10/h2-7,9H2,1H3
InChIKeySESVDGLRWBSLHU-UHFFFAOYSA-N
XLogP-0.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14061673
acetic acid;pyrrolidin-1-amine
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CID 155736333
propane;1-pyrrolidin-1-ylethanone
CID 143432619
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
1-(4-acetyl-1,4-diazepan-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 103429771
1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
CID 135182588
1-(4-acetyl-1,4-diazepan-1-yl)-2-(1-aminocyclopentyl)ethanone
CID 64679240
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,5-diazocan-1-yl)ethanone?
The IUPAC name of 1-(5-amino-1,5-diazocan-1-yl)ethanone (CID 170317022) is 1-(5-amino-1,5-diazocan-1-yl)ethanone.
What is the SMILES notation for 1-(5-amino-1,5-diazocan-1-yl)ethanone?
The canonical SMILES for 1-(5-amino-1,5-diazocan-1-yl)ethanone is CC(=O)N1CCCN(N)CCC1.
What is the InChIKey of 1-(5-amino-1,5-diazocan-1-yl)ethanone?
The InChIKey is SESVDGLRWBSLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-8(12)10-4-2-6-11(9)7-3-5-10/h2-7,9H2,1H3.
What are the key properties of 1-(5-amino-1,5-diazocan-1-yl)ethanone?
1-(5-amino-1,5-diazocan-1-yl)ethanone has a molecular weight of 171.24 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,5-diazocan-1-yl)ethanone is sourced from PubChem (CID 170317022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).