3,4-diaminobutanoic acid;dihydrochloride

C4H12Cl2N2O2 — CID 54593130

IUPAC3,4-diaminobutanoic acid;dihydrochloride
SMILESCl.Cl.NCC(N)CC(=O)O
InChIInChI=1S/C4H10N2O2.2ClH/c5-2-3(6)1-4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
InChIKeyCYSOFTBXTQXELE-UHFFFAOYSA-N
MW191.06 g/mol
LogP-0.41
Rot. Bonds3

About 3,4-diaminobutanoic acid;dihydrochloride

3,4-diaminobutanoic acid;dihydrochloride (PubChem CID 54593130) has the molecular formula C4H12Cl2N2O2 and a molecular weight of 191.06 g/mol. Its IUPAC name is 3,4-diaminobutanoic acid;dihydrochloride.

Molecular Properties

Compound Name3,4-diaminobutanoic acid;dihydrochloride
PubChem CID54593130
Molecular FormulaC4H12Cl2N2O2
Molecular Weight191.06 g/mol
Exact Mass190.03
IUPAC Name3,4-diaminobutanoic acid;dihydrochloride
SMILESCl.Cl.NCC(N)CC(=O)O
InChIInChI=1S/C4H10N2O2.2ClH/c5-2-3(6)1-4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
InChIKeyCYSOFTBXTQXELE-UHFFFAOYSA-N
XLogP-0.41
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobutanoic acid;dihydrochloride?
The IUPAC name of 3,4-diaminobutanoic acid;dihydrochloride (CID 54593130) is 3,4-diaminobutanoic acid;dihydrochloride.
What is the SMILES notation for 3,4-diaminobutanoic acid;dihydrochloride?
The canonical SMILES for 3,4-diaminobutanoic acid;dihydrochloride is Cl.Cl.NCC(N)CC(=O)O.
What is the InChIKey of 3,4-diaminobutanoic acid;dihydrochloride?
The InChIKey is CYSOFTBXTQXELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.2ClH/c5-2-3(6)1-4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H.
What are the key properties of 3,4-diaminobutanoic acid;dihydrochloride?
3,4-diaminobutanoic acid;dihydrochloride has a molecular weight of 191.06 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobutanoic acid;dihydrochloride is sourced from PubChem (CID 54593130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).