butane-1,1-diamine

C4H12N2 — CID 15148285

IUPACbutane-1,1-diamine
SMILESCCCC(N)N
InChIInChI=1S/C4H12N2/c1-2-3-4(5)6/h4H,2-3,5-6H2,1H3
InChIKeyQVYARBLCAHCSFJ-UHFFFAOYSA-N
MW88.15 g/mol
LogP0.03
Rot. Bonds2

About butane-1,1-diamine

butane-1,1-diamine (PubChem CID 15148285) has the molecular formula C4H12N2 and a molecular weight of 88.15 g/mol. Its IUPAC name is butane-1,1-diamine.

Molecular Properties

Compound Namebutane-1,1-diamine
PubChem CID15148285
Molecular FormulaC4H12N2
Molecular Weight88.15 g/mol
Exact Mass88.10
IUPAC Namebutane-1,1-diamine
SMILESCCCC(N)N
InChIInChI=1S/C4H12N2/c1-2-3-4(5)6/h4H,2-3,5-6H2,1H3
InChIKeyQVYARBLCAHCSFJ-UHFFFAOYSA-N
XLogP0.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.15
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1,1-diamine?
The IUPAC name of butane-1,1-diamine (CID 15148285) is butane-1,1-diamine.
What is the SMILES notation for butane-1,1-diamine?
The canonical SMILES for butane-1,1-diamine is CCCC(N)N.
What is the InChIKey of butane-1,1-diamine?
The InChIKey is QVYARBLCAHCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2/c1-2-3-4(5)6/h4H,2-3,5-6H2,1H3.
What are the key properties of butane-1,1-diamine?
butane-1,1-diamine has a molecular weight of 88.15 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diamine is sourced from PubChem (CID 15148285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).