hex-3-yne-1,6-diamine

C6H12N2 — CID 55281745

IUPAChex-3-yne-1,6-diamine
SMILESNCCC#CCCN
InChIInChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h3-8H2
InChIKeyUSFNGVOJZNIBGS-UHFFFAOYSA-N
MW112.18 g/mol
LogP-0.31
Rot. Bonds2

About hex-3-yne-1,6-diamine

hex-3-yne-1,6-diamine (PubChem CID 55281745) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is hex-3-yne-1,6-diamine.

Molecular Properties

Compound Namehex-3-yne-1,6-diamine
PubChem CID55281745
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Namehex-3-yne-1,6-diamine
SMILESNCCC#CCCN
InChIInChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h3-8H2
InChIKeyUSFNGVOJZNIBGS-UHFFFAOYSA-N
XLogP-0.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.31
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

But-3-yn-1-amine
CID 10034574
Pent-4-yn-1-amine
CID 641001
2,4-Hexadiyne-1,6-diamine
CID 10057458
Pent-3-yn-1-amine
CID 13756235
Pent-2-yn-1-amine
CID 11205717
1,4-Diamino-2-butyne
CID 124159
Hex-4-yn-1-amine
CID 11789135
4-Isocyanobut-3-yn-1-amine
CID 59780150
But-3-yn-1-amine hydrochloride
CID 12221022
Pent-3-yn-1-amine hydrochloride
CID 71340253
1,5-Diamino-2-pentyne
CID 16005262
Hex-3-YN-1-amine
CID 21391884

Frequently Asked Questions

What is the IUPAC name of hex-3-yne-1,6-diamine?
The IUPAC name of hex-3-yne-1,6-diamine (CID 55281745) is hex-3-yne-1,6-diamine.
What is the SMILES notation for hex-3-yne-1,6-diamine?
The canonical SMILES for hex-3-yne-1,6-diamine is NCCC#CCCN.
What is the InChIKey of hex-3-yne-1,6-diamine?
The InChIKey is USFNGVOJZNIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h3-8H2.
What are the key properties of hex-3-yne-1,6-diamine?
hex-3-yne-1,6-diamine has a molecular weight of 112.18 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne-1,6-diamine is sourced from PubChem (CID 55281745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).