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

C13H17Cl2N — CID 43121145

IUPAC1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
SMILESCC1CCCN(c2cccc(Cl)c2CCl)C1
InChIInChI=1S/C13H17Cl2N/c1-10-4-3-7-16(9-10)13-6-2-5-12(15)11(13)8-14/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyZXYANRPNRXHLOE-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.32
Rot. Bonds2

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

1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine (PubChem CID 43121145) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
PubChem CID43121145
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
SMILESCC1CCCN(c2cccc(Cl)c2CCl)C1
InChIInChI=1S/C13H17Cl2N/c1-10-4-3-7-16(9-10)13-6-2-5-12(15)11(13)8-14/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyZXYANRPNRXHLOE-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.32
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-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine (CID 43121145) is 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine is CC1CCCN(c2cccc(Cl)c2CCl)C1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine?
The InChIKey is ZXYANRPNRXHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-10-4-3-7-16(9-10)13-6-2-5-12(15)11(13)8-14/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine?
1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine has a molecular weight of 258.19 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine is sourced from PubChem (CID 43121145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).