dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol

C23H31Cl3N2O4 — CID 54504046

IUPACdichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol
SMILESC#COCl.CC(=O)N(C)CC(O)c1ccccc1.CNCC(O)c1ccccc1.ClCCl
InChIInChI=1S/C11H15NO2.C9H13NO.C2HClO.CH2Cl2/c1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-10-7-9(11)8-5-3-2-4-6-8;1-2-4-3;2-1-3/h3-7,11,14H,8H2,1-2H3;2-6,9-11H,7H2,1H3;1H;1H2
InChIKeyYELJROGHPOQPMI-UHFFFAOYSA-N
MW505.87 g/mol
LogP4.31
Rot. Bonds6

About dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol

dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol (PubChem CID 54504046) has the molecular formula C23H31Cl3N2O4 and a molecular weight of 505.87 g/mol. Its IUPAC name is dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol.

Molecular Properties

Compound Namedichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol
PubChem CID54504046
Molecular FormulaC23H31Cl3N2O4
Molecular Weight505.87 g/mol
Exact Mass504.13
IUPAC Namedichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol
SMILESC#COCl.CC(=O)N(C)CC(O)c1ccccc1.CNCC(O)c1ccccc1.ClCCl
InChIInChI=1S/C11H15NO2.C9H13NO.C2HClO.CH2Cl2/c1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-10-7-9(11)8-5-3-2-4-6-8;1-2-4-3;2-1-3/h3-7,11,14H,8H2,1-2H3;2-6,9-11H,7H2,1H3;1H;1H2
InChIKeyYELJROGHPOQPMI-UHFFFAOYSA-N
XLogP4.31
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol?
The IUPAC name of dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol (CID 54504046) is dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol.
What is the SMILES notation for dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol?
The canonical SMILES for dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol is C#COCl.CC(=O)N(C)CC(O)c1ccccc1.CNCC(O)c1ccccc1.ClCCl.
What is the InChIKey of dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol?
The InChIKey is YELJROGHPOQPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C9H13NO.C2HClO.CH2Cl2/c1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-10-7-9(11)8-5-3-2-4-6-8;1-2-4-3;2-1-3/h3-7,11,14H,8H2,1-2H3;2-6,9-11H,7H2,1H3;1H;1H2.
What are the key properties of dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol?
dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol has a molecular weight of 505.87 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethynyl hypochlorite;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;2-(methylamino)-1-phenylethanol is sourced from PubChem (CID 54504046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).