N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine

C11H20N2O — CID 116641090

IUPACN-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)C1CCOCC1
InChIInChI=1S/C11H20N2O/c1-2-3-6-13-11(9-12)10-4-7-14-8-5-10/h1,10-11,13H,3-9,12H2
InChIKeyZPEASISITRAJNM-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.35
Rot. Bonds5

About N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine

N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 116641090) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine
PubChem CID116641090
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC NameN-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)C1CCOCC1
InChIInChI=1S/C11H20N2O/c1-2-3-6-13-11(9-12)10-4-7-14-8-5-10/h1,10-11,13H,3-9,12H2
InChIKeyZPEASISITRAJNM-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
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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Related Compounds

2-[[2-amino-1-(oxan-4-yl)ethyl]amino]ethanol
CID 65381935
1-(oxan-4-yl)pent-4-ynylhydrazine
CID 105229653
N-but-3-ynyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 116641060
N-but-3-ynyloxan-4-amine
CID 63655853
N-cyclopentyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 65384575
1-cyclohexyl-N-pent-3-ynylethane-1,2-diamine
CID 116643527
1-(oxan-4-yl)pent-4-yn-1-ol
CID 63901173
N-(1-cyclopropylpropyl)hex-5-yn-1-amine
CID 103903633
N-pent-4-ynyloxan-4-amine
CID 115656501
N-(4-chlorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65382991
N-(3-methylphenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65378828
2-amino-1-(oxan-4-yl)ethanethiol
CID 116868702

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine (CID 116641090) is N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine is C#CCCNC(CN)C1CCOCC1.
What is the InChIKey of N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is ZPEASISITRAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-3-6-13-11(9-12)10-4-7-14-8-5-10/h1,10-11,13H,3-9,12H2.
What are the key properties of N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine?
N-but-3-ynyl-1-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 196.29 g/mol, XLogP of 0.35, 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-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 116641090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).