1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol

C13H15Cl2NO — CID 114160110

IUPAC1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol
SMILESC#CCCCNCC(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-2-3-4-7-16-9-13(17)11-8-10(14)5-6-12(11)15/h1,5-6,8,13,16-17H,3-4,7,9H2
InChIKeyNBTQIOOQMLANAD-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.03
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol

1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol (PubChem CID 114160110) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol
PubChem CID114160110
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol
SMILESC#CCCCNCC(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-2-3-4-7-16-9-13(17)11-8-10(14)5-6-12(11)15/h1,5-6,8,13,16-17H,3-4,7,9H2
InChIKeyNBTQIOOQMLANAD-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428889
1-(2,5-dichlorophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935215
N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
CID 103845120
3-[[2-(2,4-dichlorophenyl)-2-hydroxyethyl]amino]propan-1-ol
CID 82313271
2-(benzylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60896669
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
3-[2-[[2-(2,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83120511
2-(cyclopentylmethylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60900468
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,5-dichlorophenyl)ethanol
CID 106174226
1-(4-fluorophenyl)-2-(pent-4-ynylamino)ethanol
CID 106221436
1-(2,5-dichlorophenyl)-2-(2-imidazol-1-ylethylamino)ethanol
CID 61463037
1-(2,5-dichlorophenyl)-2-[(3-fluorophenyl)methylamino]ethanol
CID 60900214

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol (CID 114160110) is 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol is C#CCCCNCC(O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol?
The InChIKey is NBTQIOOQMLANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-2-3-4-7-16-9-13(17)11-8-10(14)5-6-12(11)15/h1,5-6,8,13,16-17H,3-4,7,9H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol?
1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol has a molecular weight of 272.17 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol is sourced from PubChem (CID 114160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).