2-N-hex-1-yn-3-ylbutane-1,2-diamine

C10H20N2 — CID 106228269

IUPAC2-N-hex-1-yn-3-ylbutane-1,2-diamine
SMILESC#CC(CCC)NC(CC)CN
InChIInChI=1S/C10H20N2/c1-4-7-9(5-2)12-10(6-3)8-11/h2,9-10,12H,4,6-8,11H2,1,3H3
InChIKeyUMFFGALKSJIXKV-UHFFFAOYSA-N
MW168.28 g/mol
LogP1.12
Rot. Bonds6

About 2-N-hex-1-yn-3-ylbutane-1,2-diamine

2-N-hex-1-yn-3-ylbutane-1,2-diamine (PubChem CID 106228269) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-N-hex-1-yn-3-ylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-hex-1-yn-3-ylbutane-1,2-diamine
PubChem CID106228269
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name2-N-hex-1-yn-3-ylbutane-1,2-diamine
SMILESC#CC(CCC)NC(CC)CN
InChIInChI=1S/C10H20N2/c1-4-7-9(5-2)12-10(6-3)8-11/h2,9-10,12H,4,6-8,11H2,1,3H3
InChIKeyUMFFGALKSJIXKV-UHFFFAOYSA-N
XLogP1.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-hex-1-yn-3-ylbutane-1,2-diamine?
The IUPAC name of 2-N-hex-1-yn-3-ylbutane-1,2-diamine (CID 106228269) is 2-N-hex-1-yn-3-ylbutane-1,2-diamine.
What is the SMILES notation for 2-N-hex-1-yn-3-ylbutane-1,2-diamine?
The canonical SMILES for 2-N-hex-1-yn-3-ylbutane-1,2-diamine is C#CC(CCC)NC(CC)CN.
What is the InChIKey of 2-N-hex-1-yn-3-ylbutane-1,2-diamine?
The InChIKey is UMFFGALKSJIXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-4-7-9(5-2)12-10(6-3)8-11/h2,9-10,12H,4,6-8,11H2,1,3H3.
What are the key properties of 2-N-hex-1-yn-3-ylbutane-1,2-diamine?
2-N-hex-1-yn-3-ylbutane-1,2-diamine has a molecular weight of 168.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-hex-1-yn-3-ylbutane-1,2-diamine is sourced from PubChem (CID 106228269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).