N-prop-2-enoxybut-3-yn-2-amine

C7H11NO — CID 131164101

IUPACN-prop-2-enoxybut-3-yn-2-amine
SMILESC#CC(C)NOCC=C
InChIInChI=1S/C7H11NO/c1-4-6-9-8-7(3)5-2/h2,4,7-8H,1,6H2,3H3
InChIKeyXPPREJQNCSGJHL-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.72
Rot. Bonds4

About N-prop-2-enoxybut-3-yn-2-amine

N-prop-2-enoxybut-3-yn-2-amine (PubChem CID 131164101) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is N-prop-2-enoxybut-3-yn-2-amine.

Molecular Properties

Compound NameN-prop-2-enoxybut-3-yn-2-amine
PubChem CID131164101
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC NameN-prop-2-enoxybut-3-yn-2-amine
SMILESC#CC(C)NOCC=C
InChIInChI=1S/C7H11NO/c1-4-6-9-8-7(3)5-2/h2,4,7-8H,1,6H2,3H3
InChIKeyXPPREJQNCSGJHL-UHFFFAOYSA-N
XLogP0.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-prop-2-enoxybut-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enoxybut-3-yn-2-amine?
The IUPAC name of N-prop-2-enoxybut-3-yn-2-amine (CID 131164101) is N-prop-2-enoxybut-3-yn-2-amine.
What is the SMILES notation for N-prop-2-enoxybut-3-yn-2-amine?
The canonical SMILES for N-prop-2-enoxybut-3-yn-2-amine is C#CC(C)NOCC=C.
What is the InChIKey of N-prop-2-enoxybut-3-yn-2-amine?
The InChIKey is XPPREJQNCSGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-6-9-8-7(3)5-2/h2,4,7-8H,1,6H2,3H3.
What are the key properties of N-prop-2-enoxybut-3-yn-2-amine?
N-prop-2-enoxybut-3-yn-2-amine has a molecular weight of 125.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enoxybut-3-yn-2-amine is sourced from PubChem (CID 131164101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).