ethyl 3,4-diaminobutanoate;dihydrochloride

C6H16Cl2N2O2 — CID 170911039

IUPACethyl 3,4-diaminobutanoate;dihydrochloride
SMILESCCOC(=O)CC(N)CN.Cl.Cl
InChIInChI=1S/C6H14N2O2.2ClH/c1-2-10-6(9)3-5(8)4-7;;/h5H,2-4,7-8H2,1H3;2*1H
InChIKeyPWHUWPYFRKERRB-UHFFFAOYSA-N
MW219.11 g/mol
LogP0.07
Rot. Bonds4

About ethyl 3,4-diaminobutanoate;dihydrochloride

ethyl 3,4-diaminobutanoate;dihydrochloride (PubChem CID 170911039) has the molecular formula C6H16Cl2N2O2 and a molecular weight of 219.11 g/mol. Its IUPAC name is ethyl 3,4-diaminobutanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3,4-diaminobutanoate;dihydrochloride
PubChem CID170911039
Molecular FormulaC6H16Cl2N2O2
Molecular Weight219.11 g/mol
Exact Mass218.06
IUPAC Nameethyl 3,4-diaminobutanoate;dihydrochloride
SMILESCCOC(=O)CC(N)CN.Cl.Cl
InChIInChI=1S/C6H14N2O2.2ClH/c1-2-10-6(9)3-5(8)4-7;;/h5H,2-4,7-8H2,1H3;2*1H
InChIKeyPWHUWPYFRKERRB-UHFFFAOYSA-N
XLogP0.07
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diaminobutanoate;dihydrochloride?
The IUPAC name of ethyl 3,4-diaminobutanoate;dihydrochloride (CID 170911039) is ethyl 3,4-diaminobutanoate;dihydrochloride.
What is the SMILES notation for ethyl 3,4-diaminobutanoate;dihydrochloride?
The canonical SMILES for ethyl 3,4-diaminobutanoate;dihydrochloride is CCOC(=O)CC(N)CN.Cl.Cl.
What is the InChIKey of ethyl 3,4-diaminobutanoate;dihydrochloride?
The InChIKey is PWHUWPYFRKERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.2ClH/c1-2-10-6(9)3-5(8)4-7;;/h5H,2-4,7-8H2,1H3;2*1H.
What are the key properties of ethyl 3,4-diaminobutanoate;dihydrochloride?
ethyl 3,4-diaminobutanoate;dihydrochloride has a molecular weight of 219.11 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diaminobutanoate;dihydrochloride is sourced from PubChem (CID 170911039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).