N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine

C9H13NO — CID 154593843

IUPACN-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)CC1CO1
InChIInChI=1S/C9H13NO/c1-3-5-10(6-4-2)7-9-8-11-9/h1,4,9H,2,5-8H2
InChIKeyXOTIGHXEWGEDQV-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.51
Rot. Bonds5

About N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine

N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine (PubChem CID 154593843) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine
PubChem CID154593843
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC NameN-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)CC1CO1
InChIInChI=1S/C9H13NO/c1-3-5-10(6-4-2)7-9-8-11-9/h1,4,9H,2,5-8H2
InChIKeyXOTIGHXEWGEDQV-UHFFFAOYSA-N
XLogP0.51
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine?
The IUPAC name of N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine (CID 154593843) is N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine?
The canonical SMILES for N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine is C#CCN(CC=C)CC1CO1.
What is the InChIKey of N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine?
The InChIKey is XOTIGHXEWGEDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-5-10(6-4-2)7-9-8-11-9/h1,4,9H,2,5-8H2.
What are the key properties of N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine?
N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine has a molecular weight of 151.21 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-N-prop-2-ynylprop-2-en-1-amine is sourced from PubChem (CID 154593843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).