1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine

C14H19Cl2N — CID 81151438

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
SMILESCCC1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N/c1-2-11-5-7-17(8-6-11)14-4-3-12(10-15)9-13(14)16/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyYOSOGQVCXAGRTR-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.71
Rot. Bonds3

About 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine

1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine (PubChem CID 81151438) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
PubChem CID81151438
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
SMILESCCC1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N/c1-2-11-5-7-17(8-6-11)14-4-3-12(10-15)9-13(14)16/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyYOSOGQVCXAGRTR-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine (CID 81151438) is 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine is CCC1CCN(c2ccc(CCl)cc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine?
The InChIKey is YOSOGQVCXAGRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N/c1-2-11-5-7-17(8-6-11)14-4-3-12(10-15)9-13(14)16/h3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine?
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine has a molecular weight of 272.22 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine is sourced from PubChem (CID 81151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).