1,4-Diamino-2-butyne

C4H8N2 — CID 124159

IUPACbut-2-yne-1,4-diamine
SMILESC(C#CCN)N
InChIInChI=1S/C4H8N2/c5-3-1-2-4-6/h3-6H2
InChIKeyCSZGEDPWASKNHR-UHFFFAOYSA-N
MW84.12 g/mol
LogP-1.60
Rot. Bonds

About 1,4-Diamino-2-butyne

1,4-Diamino-2-butyne (PubChem CID 124159) has the molecular formula C4H8N2 and a molecular weight of 84.12 g/mol. Its IUPAC name is but-2-yne-1,4-diamine.

Molecular Properties

Compound Name1,4-Diamino-2-butyne
PubChem CID124159
Molecular FormulaC4H8N2
Molecular Weight84.12 g/mol
Exact Mass84.07
IUPAC Namebut-2-yne-1,4-diamine
SMILESC(C#CCN)N
InChIInChI=1S/C4H8N2/c5-3-1-2-4-6/h3-6H2
InChIKeyCSZGEDPWASKNHR-UHFFFAOYSA-N
XLogP-1.60
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity66

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Hexadiyne-1,6-diamine
CID 10057458
Pent-2-yn-1-amine
CID 11205717
But-2-yn-1-amine hydrochloride
CID 12599999
4-Aminobut-2-ynenitrile
CID 16005117
But-2-yn-1-amine
CID 12599998
But-2-yne-1,4-diamine dihydrochloride
CID 75480485
1,5-Diamino-2-pentyne
CID 16005262
Penta-2,4-diyn-1-amine
CID 55289600
Hex-3-yne-1,6-diamine
CID 55281745
Hex-2-yn-1-amine
CID 10801933
Prop-1-yne-1,3-diamine
CID 14768538
Pent-1-yne-1,5-diamine
CID 14768539

Frequently Asked Questions

What is the IUPAC name of 1,4-Diamino-2-butyne?
The IUPAC name of 1,4-Diamino-2-butyne (CID 124159) is but-2-yne-1,4-diamine.
What is the SMILES notation for 1,4-Diamino-2-butyne?
The canonical SMILES for 1,4-Diamino-2-butyne is C(C#CCN)N.
What is the InChIKey of 1,4-Diamino-2-butyne?
The InChIKey is CSZGEDPWASKNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2/c5-3-1-2-4-6/h3-6H2.
What are the key properties of 1,4-Diamino-2-butyne?
1,4-Diamino-2-butyne has a molecular weight of 84.12 g/mol, XLogP of -1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Diamino-2-butyne is sourced from PubChem (CID 124159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).