N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

C11H20N2O — CID 116641060

IUPACN-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)C1CCC(C)O1
InChIInChI=1S/C11H20N2O/c1-3-4-7-13-10(8-12)11-6-5-9(2)14-11/h1,9-11,13H,4-8,12H2,2H3
InChIKeyRSGQPNJXODUWPI-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.49
Rot. Bonds5

About N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (PubChem CID 116641060) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
PubChem CID116641060
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC NameN-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)C1CCC(C)O1
InChIInChI=1S/C11H20N2O/c1-3-4-7-13-10(8-12)11-6-5-9(2)14-11/h1,9-11,13H,4-8,12H2,2H3
InChIKeyRSGQPNJXODUWPI-UHFFFAOYSA-N
XLogP0.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (CID 116641060) is N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine is C#CCCNC(CN)C1CCC(C)O1.
What is the InChIKey of N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The InChIKey is RSGQPNJXODUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-7-13-10(8-12)11-6-5-9(2)14-11/h1,9-11,13H,4-8,12H2,2H3.
What are the key properties of N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine has a molecular weight of 196.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 116641060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).