2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol

C12H13Cl2NO — CID 15398

IUPAC2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol
SMILESC#CCN(CCO)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-2-5-15(6-7-16)9-10-3-4-11(13)8-12(10)14/h1,3-4,8,16H,5-7,9H2
InChIKeyXYHDZHVOIVOSLJ-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol

2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol (PubChem CID 15398) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol
PubChem CID15398
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol
SMILESC#CCN(CCO)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-2-5-15(6-7-16)9-10-3-4-11(13)8-12(10)14/h1,3-4,8,16H,5-7,9H2
InChIKeyXYHDZHVOIVOSLJ-UHFFFAOYSA-N
XLogP2.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Chlorbetamide
CID 7330
4-[(2,6-Dichlorophenyl)methyl]morpholine
CID 2846033
2-[(4-Chlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 784418
Benzylamine, 2,4-dichloro-N-(2-ethoxyethyl)-
CID 52317
2-(4-Chloro-benzylamino)-ethanol
CID 424452
2-[Benzyl(4-chlorobenzyl)amino]ethanol
CID 783223
2-[Benzyl-[(2-chlorophenyl)methyl]amino]ethanol
CID 783336
2-[Benzyl-[(2,4-dichlorophenyl)methyl]amino]ethanol
CID 783643
4-(2,4-Dichlorobenzyl)-2,6-dimethylmorpholine
CID 2843289
1,1'-[(4-Chlorobenzyl)imino]di(2-propanol)
CID 2846149
3-[(2,4-Dichlorobenzyl)amino]-1-propanol hydrochloride
CID 2951048
N-(2,4-dichlorobenzyl)-2-methoxyethanamine hydrochloride
CID 6460284

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol (CID 15398) is 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol is C#CCN(CCO)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol?
The InChIKey is XYHDZHVOIVOSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-2-5-15(6-7-16)9-10-3-4-11(13)8-12(10)14/h1,3-4,8,16H,5-7,9H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol?
2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol has a molecular weight of 258.15 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol is sourced from PubChem (CID 15398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).