butane-1,4-diamine;dihydrochloride

C4H14Cl2N2 — CID 9532

IUPACbutane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCN
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
InChIKeyXXWCODXIQWIHQN-UHFFFAOYSA-N
MW161.08 g/mol
LogP0.53
Rot. Bonds3

About butane-1,4-diamine;dihydrochloride

butane-1,4-diamine;dihydrochloride (PubChem CID 9532) has the molecular formula C4H14Cl2N2 and a molecular weight of 161.08 g/mol. Its IUPAC name is butane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Namebutane-1,4-diamine;dihydrochloride
PubChem CID9532
Molecular FormulaC4H14Cl2N2
Molecular Weight161.08 g/mol
Exact Mass160.05
IUPAC Namebutane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCN
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
InChIKeyXXWCODXIQWIHQN-UHFFFAOYSA-N
XLogP0.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.08
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;dihydrochloride?
The IUPAC name of butane-1,4-diamine;dihydrochloride (CID 9532) is butane-1,4-diamine;dihydrochloride.
What is the SMILES notation for butane-1,4-diamine;dihydrochloride?
The canonical SMILES for butane-1,4-diamine;dihydrochloride is Cl.Cl.NCCCCN.
What is the InChIKey of butane-1,4-diamine;dihydrochloride?
The InChIKey is XXWCODXIQWIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H.
What are the key properties of butane-1,4-diamine;dihydrochloride?
butane-1,4-diamine;dihydrochloride has a molecular weight of 161.08 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 9532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).