1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol

C15H20ClNO2 — CID 106211470

IUPAC1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
SMILESC#CCCCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-2-3-4-5-9-17-11-14(18)12-19-15-8-6-7-13(16)10-15/h1,6-8,10,14,17-18H,3-5,9,11-12H2
InChIKeyYQVJRJJZUYTSGS-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.47
Rot. Bonds9

About 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol

1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol (PubChem CID 106211470) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
PubChem CID106211470
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
SMILESC#CCCCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-2-3-4-5-9-17-11-14(18)12-19-15-8-6-7-13(16)10-15/h1,6-8,10,14,17-18H,3-5,9,11-12H2
InChIKeyYQVJRJJZUYTSGS-UHFFFAOYSA-N
XLogP2.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
CID 113465655
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488
1-(3-chlorophenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585707
1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729480
1-(3-chlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211708
1-(3-chlorophenoxy)-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propan-2-ol
CID 62844684
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901406
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The IUPAC name of 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol (CID 106211470) is 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol is C#CCCCCNCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The InChIKey is YQVJRJJZUYTSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-4-5-9-17-11-14(18)12-19-15-8-6-7-13(16)10-15/h1,6-8,10,14,17-18H,3-5,9,11-12H2.
What are the key properties of 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol?
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol has a molecular weight of 281.78 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol is sourced from PubChem (CID 106211470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).