2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine

C9H21N3O3 — CID 88699862

IUPAC2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine
SMILESNCCC1COOOC1(CCN)CCN
InChIInChI=1S/C9H21N3O3/c10-4-1-8-7-13-15-14-9(8,2-5-11)3-6-12/h8H,1-7,10-12H2
InChIKeyIXDWMHIDBHQQBU-UHFFFAOYSA-N
MW219.28 g/mol
LogP-0.72
Rot. Bonds6

About 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine

2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine (PubChem CID 88699862) has the molecular formula C9H21N3O3 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine.

Molecular Properties

Compound Name2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine
PubChem CID88699862
Molecular FormulaC9H21N3O3
Molecular Weight219.28 g/mol
Exact Mass219.16
IUPAC Name2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine
SMILESNCCC1COOOC1(CCN)CCN
InChIInChI=1S/C9H21N3O3/c10-4-1-8-7-13-15-14-9(8,2-5-11)3-6-12/h8H,1-7,10-12H2
InChIKeyIXDWMHIDBHQQBU-UHFFFAOYSA-N
XLogP-0.72
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine?
The IUPAC name of 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine (CID 88699862) is 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine.
What is the SMILES notation for 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine?
The canonical SMILES for 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine is NCCC1COOOC1(CCN)CCN.
What is the InChIKey of 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine?
The InChIKey is IXDWMHIDBHQQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3/c10-4-1-8-7-13-15-14-9(8,2-5-11)3-6-12/h8H,1-7,10-12H2.
What are the key properties of 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine?
2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine has a molecular weight of 219.28 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(2-aminoethyl)trioxan-5-yl]ethanamine is sourced from PubChem (CID 88699862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).