sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride

C27H46Cl2FN4NaO3 — CID 158836121

IUPACsodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride
SMILESCl.ClCCN1CCCCC1.Nc1ccc(O)cc1.Nc1ccc(OCCN2CCCCC2)cc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C13H20N2O.C7H14ClN.C6H7NO.CH3F.ClH.Na.H2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15;8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(8)4-2-5;1-2;;;/h4-7H,1-3,8-11,14H2;1-7H2;1-4,8H,7H2;1H3;1H;;1H2/q;;;;;+1;/p-1/i;;;1D;;;
InChIKeyXNTHCXLLMLCNFM-ZISLHFOPSA-M
MW588.59 g/mol
LogP2.65
Rot. Bonds6

About sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride

sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride (PubChem CID 158836121) has the molecular formula C27H46Cl2FN4NaO3 and a molecular weight of 588.59 g/mol. Its IUPAC name is sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride
PubChem CID158836121
Molecular FormulaC27H46Cl2FN4NaO3
Molecular Weight588.59 g/mol
Exact Mass587.29
IUPAC Namesodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride
SMILESCl.ClCCN1CCCCC1.Nc1ccc(O)cc1.Nc1ccc(OCCN2CCCCC2)cc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C13H20N2O.C7H14ClN.C6H7NO.CH3F.ClH.Na.H2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15;8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(8)4-2-5;1-2;;;/h4-7H,1-3,8-11,14H2;1-7H2;1-4,8H,7H2;1H3;1H;;1H2/q;;;;;+1;/p-1/i;;;1D;;;
InChIKeyXNTHCXLLMLCNFM-ZISLHFOPSA-M
XLogP2.65
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
CID 159754796
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456

Frequently Asked Questions

What is the IUPAC name of sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride?
The IUPAC name of sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride (CID 158836121) is sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride.
What is the SMILES notation for sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride?
The canonical SMILES for sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride is Cl.ClCCN1CCCCC1.Nc1ccc(O)cc1.Nc1ccc(OCCN2CCCCC2)cc1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride?
The InChIKey is XNTHCXLLMLCNFM-ZISLHFOPSA-M. The full InChI is InChI=1S/C13H20N2O.C7H14ClN.C6H7NO.CH3F.ClH.Na.H2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15;8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(8)4-2-5;1-2;;;/h4-7H,1-3,8-11,14H2;1-7H2;1-4,8H,7H2;1H3;1H;;1H2/q;;;;;+1;/p-1/i;;;1D;;;.
What are the key properties of sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride?
sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride has a molecular weight of 588.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride is sourced from PubChem (CID 158836121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).