1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride

C30H45Cl5N2O4S — CID 159224641

IUPAC1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride
SMILESClCCCl.ClCc1ccc(OCCN2CCCCC2)cc1.O=S(Cl)Cl.OCc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C14H20ClNO.C14H21NO2.C2H4Cl2.Cl2OS/c15-12-13-4-6-14(7-5-13)17-11-10-16-8-2-1-3-9-16;16-12-13-4-6-14(7-5-13)17-11-10-15-8-2-1-3-9-15;3-1-2-4;1-4(2)3/h4-7H,1-3,8-12H2;4-7,16H,1-3,8-12H2;1-2H2;
InChIKeyKSDBSEYLOHGXQL-UHFFFAOYSA-N
MW707.03 g/mol
LogP7.84
Rot. Bonds11

About 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride

1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride (PubChem CID 159224641) has the molecular formula C30H45Cl5N2O4S and a molecular weight of 707.03 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride
PubChem CID159224641
Molecular FormulaC30H45Cl5N2O4S
Molecular Weight707.03 g/mol
Exact Mass704.15
IUPAC Name1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride
SMILESClCCCl.ClCc1ccc(OCCN2CCCCC2)cc1.O=S(Cl)Cl.OCc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C14H20ClNO.C14H21NO2.C2H4Cl2.Cl2OS/c15-12-13-4-6-14(7-5-13)17-11-10-16-8-2-1-3-9-16;16-12-13-4-6-14(7-5-13)17-11-10-15-8-2-1-3-9-15;3-1-2-4;1-4(2)3/h4-7H,1-3,8-12H2;4-7,16H,1-3,8-12H2;1-2H2;
InChIKeyKSDBSEYLOHGXQL-UHFFFAOYSA-N
XLogP7.84
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 78358370
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CID 10751471
1-[2-[4-(chloromethyl)phenoxy]ethyl]azetidine;hydrochloride
CID 175600849
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
2-[2-hydroxyethyl-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]ethanol
CID 10990902
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
2-(difluoromethyl)phenol;[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 145415542
2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 71200590
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride?
The IUPAC name of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride (CID 159224641) is 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride.
What is the SMILES notation for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride?
The canonical SMILES for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride is ClCCCl.ClCc1ccc(OCCN2CCCCC2)cc1.O=S(Cl)Cl.OCc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride?
The InChIKey is KSDBSEYLOHGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO.C14H21NO2.C2H4Cl2.Cl2OS/c15-12-13-4-6-14(7-5-13)17-11-10-16-8-2-1-3-9-16;16-12-13-4-6-14(7-5-13)17-11-10-15-8-2-1-3-9-15;3-1-2-4;1-4(2)3/h4-7H,1-3,8-12H2;4-7,16H,1-3,8-12H2;1-2H2;.
What are the key properties of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride?
1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride has a molecular weight of 707.03 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride is sourced from PubChem (CID 159224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).