1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine

C14H19Cl2N — CID 81152361

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C14H19Cl2N/c1-10-5-11(2)9-17(8-10)14-4-3-12(7-15)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyMKJMXBDCPUYXFQ-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.56
Rot. Bonds2

About 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine

1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine (PubChem CID 81152361) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine
PubChem CID81152361
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C14H19Cl2N/c1-10-5-11(2)9-17(8-10)14-4-3-12(7-15)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyMKJMXBDCPUYXFQ-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.56
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]-3,5-dimethylpiperidine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine (CID 81152361) is 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine is CC1CC(C)CN(c2ccc(CCl)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine?
The InChIKey is MKJMXBDCPUYXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N/c1-10-5-11(2)9-17(8-10)14-4-3-12(7-15)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine?
1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine has a molecular weight of 272.22 g/mol, XLogP of 4.56, 2 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]-3,5-dimethylpiperidine is sourced from PubChem (CID 81152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).