1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol

C13H15Cl2NO2 — CID 114416471

IUPAC1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-9(2)16-7-10(17)8-18-11-4-5-12(14)13(15)6-11/h1,4-6,9-10,16-17H,7-8H2,2H3
InChIKeyWQQCJQPPEMDWSU-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.34
Rot. Bonds6

About 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol

1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol (PubChem CID 114416471) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
PubChem CID114416471
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-9(2)16-7-10(17)8-18-11-4-5-12(14)13(15)6-11/h1,4-6,9-10,16-17H,7-8H2,2H3
InChIKeyWQQCJQPPEMDWSU-UHFFFAOYSA-N
XLogP2.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
CID 114416810
1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725828
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
CID 82715506
1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229700
1-(3,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713365
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
(2R)-1-(4-chloro-3-methylphenoxy)-3-[[(1R)-1-cyclopropylethyl]amino]propan-2-ol
CID 39840286

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The IUPAC name of 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol (CID 114416471) is 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The canonical SMILES for 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol is C#CC(C)NCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The InChIKey is WQQCJQPPEMDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-3-9(2)16-7-10(17)8-18-11-4-5-12(14)13(15)6-11/h1,4-6,9-10,16-17H,7-8H2,2H3.
What are the key properties of 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol has a molecular weight of 288.17 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 114416471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).