N-ethynoxy-3-methylbutan-2-amine

C7H13NO — CID 20679106

IUPACN-ethynoxy-3-methylbutan-2-amine
SMILESC#CONC(C)C(C)C
InChIInChI=1S/C7H13NO/c1-5-9-8-7(4)6(2)3/h1,6-8H,2-4H3
InChIKeyKUNLJCGYUDWLIK-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.14
Rot. Bonds3

About N-ethynoxy-3-methylbutan-2-amine

N-ethynoxy-3-methylbutan-2-amine (PubChem CID 20679106) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is N-ethynoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-ethynoxy-3-methylbutan-2-amine
PubChem CID20679106
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC NameN-ethynoxy-3-methylbutan-2-amine
SMILESC#CONC(C)C(C)C
InChIInChI=1S/C7H13NO/c1-5-9-8-7(4)6(2)3/h1,6-8H,2-4H3
InChIKeyKUNLJCGYUDWLIK-UHFFFAOYSA-N
XLogP1.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethynoxy-3-methylbutan-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-ethynoxy-3-methylbutan-2-amine?
The IUPAC name of N-ethynoxy-3-methylbutan-2-amine (CID 20679106) is N-ethynoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-ethynoxy-3-methylbutan-2-amine?
The canonical SMILES for N-ethynoxy-3-methylbutan-2-amine is C#CONC(C)C(C)C.
What is the InChIKey of N-ethynoxy-3-methylbutan-2-amine?
The InChIKey is KUNLJCGYUDWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-9-8-7(4)6(2)3/h1,6-8H,2-4H3.
What are the key properties of N-ethynoxy-3-methylbutan-2-amine?
N-ethynoxy-3-methylbutan-2-amine has a molecular weight of 127.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynoxy-3-methylbutan-2-amine is sourced from PubChem (CID 20679106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).