1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol

C13H25NO3 — CID 114161170

IUPAC1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESC#CC(CC)NCC(O)COCCOC(C)C
InChIInChI=1S/C13H25NO3/c1-5-12(6-2)14-9-13(15)10-16-7-8-17-11(3)4/h1,11-15H,6-10H2,2-4H3
InChIKeyWJLFOHBELKGXMI-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.79
Rot. Bonds10

About 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol

1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol (PubChem CID 114161170) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
PubChem CID114161170
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESC#CC(CC)NCC(O)COCCOC(C)C
InChIInChI=1S/C13H25NO3/c1-5-12(6-2)14-9-13(15)10-16-7-8-17-11(3)4/h1,11-15H,6-10H2,2-4H3
InChIKeyWJLFOHBELKGXMI-UHFFFAOYSA-N
XLogP0.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(but-3-yn-2-ylamino)-3-(2-ethoxyethoxy)propan-2-ol
CID 114416575
1-(ethoxyamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60702644
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(pent-1-yn-3-ylamino)propan-2-ol
CID 106229613
1-(1-methylsulfonylpropan-2-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 64643205
1-(2-methoxyethoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 106989003
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 81355790
2-[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]oxyacetamide
CID 112673643
3-[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]-2,2-dimethylpropanamide
CID 106276148
1-(2-propan-2-yloxyethoxy)-3-[[(1S)-1-pyridin-2-ylethyl]amino]propan-2-ol
CID 81401996
1-propan-2-yloxy-3-(prop-2-ynylamino)propan-2-ol
CID 60649306
1-[[1-(hydroxymethyl)cyclopentyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 62517581
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 113313258

Frequently Asked Questions

What is the IUPAC name of 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The IUPAC name of 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol (CID 114161170) is 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The canonical SMILES for 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol is C#CC(CC)NCC(O)COCCOC(C)C.
What is the InChIKey of 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The InChIKey is WJLFOHBELKGXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(6-2)14-9-13(15)10-16-7-8-17-11(3)4/h1,11-15H,6-10H2,2-4H3.
What are the key properties of 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol is sourced from PubChem (CID 114161170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).