1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

C15H19Cl2NO2 — CID 106229990

IUPAC1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-3-5-12(4-2)18-9-13(19)10-20-15-8-11(16)6-7-14(15)17/h2,6-8,12-13,18-19H,3,5,9-10H2,1H3
InChIKeyFDNMJXZHYOFQEX-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.12
Rot. Bonds8

About 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (PubChem CID 106229990) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
PubChem CID106229990
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-3-5-12(4-2)18-9-13(19)10-20-15-8-11(16)6-7-14(15)17/h2,6-8,12-13,18-19H,3,5,9-10H2,1H3
InChIKeyFDNMJXZHYOFQEX-UHFFFAOYSA-N
XLogP3.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.12
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-(2,5-dichlorophenoxy)-3-(hexan-3-ylamino)propan-2-ol
CID 62119307
1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229700
1-(2,4-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229993
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229867
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-(2,5-dichlorophenoxy)-3-[(1-hydroxy-3-methoxypropan-2-yl)amino]propan-2-ol
CID 106190688
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
1-(2,5-dichlorophenoxy)-3-[1-(dimethylamino)propan-2-ylamino]propan-2-ol
CID 82939369
1-(2,4-dichlorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635510
3-[[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111839
methyl 2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60649077

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The IUPAC name of 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (CID 106229990) is 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is C#CC(CCC)NCC(O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The InChIKey is FDNMJXZHYOFQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-3-5-12(4-2)18-9-13(19)10-20-15-8-11(16)6-7-14(15)17/h2,6-8,12-13,18-19H,3,5,9-10H2,1H3.
What are the key properties of 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol has a molecular weight of 316.23 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is sourced from PubChem (CID 106229990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).