1,4-diaminobutan-2-ol;dihydrochloride

C4H14Cl2N2O — CID 12531032

IUPAC1,4-diaminobutan-2-ol;dihydrochloride
SMILESCl.Cl.NCCC(O)CN
InChIInChI=1S/C4H12N2O.2ClH/c5-2-1-4(7)3-6;;/h4,7H,1-3,5-6H2;2*1H
InChIKeyASHFUEZTRGFJCX-UHFFFAOYSA-N
MW177.07 g/mol
LogP-0.50
Rot. Bonds3

About 1,4-diaminobutan-2-ol;dihydrochloride

1,4-diaminobutan-2-ol;dihydrochloride (PubChem CID 12531032) has the molecular formula C4H14Cl2N2O and a molecular weight of 177.07 g/mol. Its IUPAC name is 1,4-diaminobutan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1,4-diaminobutan-2-ol;dihydrochloride
PubChem CID12531032
Molecular FormulaC4H14Cl2N2O
Molecular Weight177.07 g/mol
Exact Mass176.05
IUPAC Name1,4-diaminobutan-2-ol;dihydrochloride
SMILESCl.Cl.NCCC(O)CN
InChIInChI=1S/C4H12N2O.2ClH/c5-2-1-4(7)3-6;;/h4,7H,1-3,5-6H2;2*1H
InChIKeyASHFUEZTRGFJCX-UHFFFAOYSA-N
XLogP-0.50
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diaminobutan-2-ol;dihydrochloride?
The IUPAC name of 1,4-diaminobutan-2-ol;dihydrochloride (CID 12531032) is 1,4-diaminobutan-2-ol;dihydrochloride.
What is the SMILES notation for 1,4-diaminobutan-2-ol;dihydrochloride?
The canonical SMILES for 1,4-diaminobutan-2-ol;dihydrochloride is Cl.Cl.NCCC(O)CN.
What is the InChIKey of 1,4-diaminobutan-2-ol;dihydrochloride?
The InChIKey is ASHFUEZTRGFJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O.2ClH/c5-2-1-4(7)3-6;;/h4,7H,1-3,5-6H2;2*1H.
What are the key properties of 1,4-diaminobutan-2-ol;dihydrochloride?
1,4-diaminobutan-2-ol;dihydrochloride has a molecular weight of 177.07 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminobutan-2-ol;dihydrochloride is sourced from PubChem (CID 12531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).