butane-1,4-diamine

C4H12N2 — CID 1045

IUPACbutane-1,4-diamine
SMILESNCCCCN
InChIInChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
InChIKeyKIDHWZJUCRJVML-UHFFFAOYSA-N
MW88.15 g/mol
LogP-0.32
Rot. Bonds3

About butane-1,4-diamine

butane-1,4-diamine (PubChem CID 1045) has the molecular formula C4H12N2 and a molecular weight of 88.15 g/mol. Its IUPAC name is butane-1,4-diamine.

Molecular Properties

Compound Namebutane-1,4-diamine
PubChem CID1045
Molecular FormulaC4H12N2
Molecular Weight88.15 g/mol
Exact Mass88.10
IUPAC Namebutane-1,4-diamine
SMILESNCCCCN
InChIInChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
InChIKeyKIDHWZJUCRJVML-UHFFFAOYSA-N
XLogP-0.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.15
LogP ≤ 5-0.32
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?
The IUPAC name of butane-1,4-diamine (CID 1045) is butane-1,4-diamine.
What is the SMILES notation for butane-1,4-diamine?
The canonical SMILES for butane-1,4-diamine is NCCCCN.
What is the InChIKey of butane-1,4-diamine?
The InChIKey is KIDHWZJUCRJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2.
What are the key properties of butane-1,4-diamine?
butane-1,4-diamine has a molecular weight of 88.15 g/mol, XLogP of -0.32, 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 is sourced from PubChem (CID 1045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).