acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine

C13H30N2O9 — CID 174560246

IUPACacetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)NCCN
InChIInChI=1S/C5H14N2O.4C2H4O2/c1-5(8-2)7-4-3-6;4*1-2(3)4/h5,7H,3-4,6H2,1-2H3;4*1H3,(H,3,4)
InChIKeyCOZUHCJEMCWCFF-UHFFFAOYSA-N
MW358.39 g/mol
LogP-0.11
Rot. Bonds4

About acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine

acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine (PubChem CID 174560246) has the molecular formula C13H30N2O9 and a molecular weight of 358.39 g/mol. Its IUPAC name is acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine
PubChem CID174560246
Molecular FormulaC13H30N2O9
Molecular Weight358.39 g/mol
Exact Mass358.20
IUPAC Nameacetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)NCCN
InChIInChI=1S/C5H14N2O.4C2H4O2/c1-5(8-2)7-4-3-6;4*1-2(3)4/h5,7H,3-4,6H2,1-2H3;4*1H3,(H,3,4)
InChIKeyCOZUHCJEMCWCFF-UHFFFAOYSA-N
XLogP-0.11
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine (CID 174560246) is acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)NCCN.
What is the InChIKey of acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine?
The InChIKey is COZUHCJEMCWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O.4C2H4O2/c1-5(8-2)7-4-3-6;4*1-2(3)4/h5,7H,3-4,6H2,1-2H3;4*1H3,(H,3,4).
What are the key properties of acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine?
acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine has a molecular weight of 358.39 g/mol, XLogP of -0.11, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-(1-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 174560246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).