5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine

C11H22N2O — CID 103390012

IUPAC5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine
SMILESC#CC(C)(C)NC(CCCN)COC
InChIInChI=1S/C11H22N2O/c1-5-11(2,3)13-10(9-14-4)7-6-8-12/h1,10,13H,6-9,12H2,2-4H3
InChIKeyPHIISHJWPLWBMZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.74
Rot. Bonds7

About 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine

5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine (PubChem CID 103390012) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine
PubChem CID103390012
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine
SMILESC#CC(C)(C)NC(CCCN)COC
InChIInChI=1S/C11H22N2O/c1-5-11(2,3)13-10(9-14-4)7-6-8-12/h1,10,13H,6-9,12H2,2-4H3
InChIKeyPHIISHJWPLWBMZ-UHFFFAOYSA-N
XLogP0.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine (CID 103390012) is 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine is C#CC(C)(C)NC(CCCN)COC.
What is the InChIKey of 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine?
The InChIKey is PHIISHJWPLWBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-5-11(2,3)13-10(9-14-4)7-6-8-12/h1,10,13H,6-9,12H2,2-4H3.
What are the key properties of 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine?
5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine has a molecular weight of 198.31 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine is sourced from PubChem (CID 103390012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).