N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide

C11H16ClNO3 — CID 134926726

IUPACN-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide
SMILES[O-][N+](CCO)(CCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO3/c12-11-3-1-10(2-4-11)9-13(16,5-7-14)6-8-15/h1-4,14-15H,5-9H2
InChIKeyUAFOQKVFXHWNEY-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.14
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide

N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide (PubChem CID 134926726) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide
PubChem CID134926726
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC NameN-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide
SMILES[O-][N+](CCO)(CCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO3/c12-11-3-1-10(2-4-11)9-13(16,5-7-14)6-8-15/h1-4,14-15H,5-9H2
InChIKeyUAFOQKVFXHWNEY-UHFFFAOYSA-N
XLogP1.14
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2'-((Phenylmethyl)imino)bisethanol
CID 7553
4-[(4-Chlorophenyl)methyl]morpholine
CID 783204
2-[(4-Chlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 784418
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
2-[4-(4-Chlorobenzothioyl)-1-piperazinyl]ethanol
CID 848268
1,1'-[(3-Chlorobenzyl)imino]di(2-propanol)
CID 2845811
1,1'-[(4-Chlorobenzyl)imino]di(2-propanol)
CID 2846149
Cambridge id 5425968
CID 782960
2-[(3,4-Dichlorobenzyl)(propyl)amino]ethanol
CID 782989

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide (CID 134926726) is N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide is [O-][N+](CCO)(CCO)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide?
The InChIKey is UAFOQKVFXHWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c12-11-3-1-10(2-4-11)9-13(16,5-7-14)6-8-15/h1-4,14-15H,5-9H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide?
N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide has a molecular weight of 245.71 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide is sourced from PubChem (CID 134926726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).