2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol

C12H23NO — CID 81419462

IUPAC2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol
SMILESC#CC(C)(C)NCC(CC)(CC)CO
InChIInChI=1S/C12H23NO/c1-6-11(4,5)13-9-12(7-2,8-3)10-14/h1,13-14H,7-10H2,2-5H3
InChIKeyCMKRQUHMLJNBNJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.79
Rot. Bonds6

About 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol

2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol (PubChem CID 81419462) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol
PubChem CID81419462
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol
SMILESC#CC(C)(C)NCC(CC)(CC)CO
InChIInChI=1S/C12H23NO/c1-6-11(4,5)13-9-12(7-2,8-3)10-14/h1,13-14H,7-10H2,2-5H3
InChIKeyCMKRQUHMLJNBNJ-UHFFFAOYSA-N
XLogP1.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol 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 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol (CID 81419462) is 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol is C#CC(C)(C)NCC(CC)(CC)CO.
What is the InChIKey of 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol?
The InChIKey is CMKRQUHMLJNBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-11(4,5)13-9-12(7-2,8-3)10-14/h1,13-14H,7-10H2,2-5H3.
What are the key properties of 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol?
2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol is sourced from PubChem (CID 81419462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).