1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine

C15H22ClN — CID 63567826

IUPAC1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine
SMILESCc1cc(CCl)ccc1N1CCCC(C)C1C
InChIInChI=1S/C15H22ClN/c1-11-5-4-8-17(13(11)3)15-7-6-14(10-16)9-12(15)2/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyCTUTUWQPCANDMU-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.36
Rot. Bonds2

About 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine

1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine (PubChem CID 63567826) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine
PubChem CID63567826
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine
SMILESCc1cc(CCl)ccc1N1CCCC(C)C1C
InChIInChI=1S/C15H22ClN/c1-11-5-4-8-17(13(11)3)15-7-6-14(10-16)9-12(15)2/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyCTUTUWQPCANDMU-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.36
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-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine (CID 63567826) is 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine is Cc1cc(CCl)ccc1N1CCCC(C)C1C.
What is the InChIKey of 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine?
The InChIKey is CTUTUWQPCANDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-11-5-4-8-17(13(11)3)15-7-6-14(10-16)9-12(15)2/h6-7,9,11,13H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine?
1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine has a molecular weight of 251.80 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-methylphenyl]-2,3-dimethylpiperidine is sourced from PubChem (CID 63567826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).