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

C13H16ClNO2 — CID 114416810

IUPAC1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-3-10(2)15-8-12(16)9-17-13-6-4-11(14)5-7-13/h1,4-7,10,12,15-16H,8-9H2,2H3
InChIKeyXJFLHAUZBOAZMY-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.69
Rot. Bonds6

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

1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 114416810) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID114416810
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
SMILESC#CC(C)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-3-10(2)15-8-12(16)9-17-13-6-4-11(14)5-7-13/h1,4-7,10,12,15-16H,8-9H2,2H3
InChIKeyXJFLHAUZBOAZMY-UHFFFAOYSA-N
XLogP1.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.69
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-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938620
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716
1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
CID 106024294
1-(4-chlorophenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840500
1-(4-chlorophenoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 61474000
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol (CID 114416810) is 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol is C#CC(C)NCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is XJFLHAUZBOAZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-10(2)15-8-12(16)9-17-13-6-4-11(14)5-7-13/h1,4-7,10,12,15-16H,8-9H2,2H3.
What are the key properties of 1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol?
1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 253.73 g/mol, XLogP of 1.69, 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-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 114416810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).