1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine

C14H19Cl2NO — CID 54989891

IUPAC1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(c2cccc(Cl)c2CCl)C1
InChIInChI=1S/C14H19Cl2NO/c1-2-18-11-5-4-8-17(10-11)14-7-3-6-13(16)12(14)9-15/h3,6-7,11H,2,4-5,8-10H2,1H3
InChIKeyYAILVHHRJNZLNI-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.08
Rot. Bonds4

About 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine

1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine (PubChem CID 54989891) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
PubChem CID54989891
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(c2cccc(Cl)c2CCl)C1
InChIInChI=1S/C14H19Cl2NO/c1-2-18-11-5-4-8-17(10-11)14-7-3-6-13(16)12(14)9-15/h3,6-7,11H,2,4-5,8-10H2,1H3
InChIKeyYAILVHHRJNZLNI-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
CID 43121145
2-[2-chloro-6-(3-propoxypiperidin-1-yl)phenyl]ethanamine
CID 63787232
2-(3-ethoxypiperidin-1-yl)benzaldehyde
CID 54990320
N-[[2-chloro-6-(3-methoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 102961538
1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
CID 107080806
[2-chloro-6-(4-ethoxypiperidin-1-yl)phenyl]methanol
CID 61221101
2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620561
2-[2-(3-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 63787234
(1R)-1-[2-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 55183213
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine (CID 54989891) is 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine is CCOC1CCCN(c2cccc(Cl)c2CCl)C1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine?
The InChIKey is YAILVHHRJNZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-2-18-11-5-4-8-17(10-11)14-7-3-6-13(16)12(14)9-15/h3,6-7,11H,2,4-5,8-10H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine?
1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine has a molecular weight of 288.22 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine is sourced from PubChem (CID 54989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).