1-[3-(bromomethyl)-2-methylphenyl]piperidine

C13H18BrN — CID 121004063

IUPAC1-[3-(bromomethyl)-2-methylphenyl]piperidine
SMILESCc1c(CBr)cccc1N1CCCCC1
InChIInChI=1S/C13H18BrN/c1-11-12(10-14)6-5-7-13(11)15-8-3-2-4-9-15/h5-7H,2-4,8-10H2,1H3
InChIKeyBNNNLCFVLCLCSZ-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.88
Rot. Bonds2

About 1-[3-(bromomethyl)-2-methylphenyl]piperidine

1-[3-(bromomethyl)-2-methylphenyl]piperidine (PubChem CID 121004063) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-2-methylphenyl]piperidine.

Molecular Properties

Compound Name1-[3-(bromomethyl)-2-methylphenyl]piperidine
PubChem CID121004063
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-[3-(bromomethyl)-2-methylphenyl]piperidine
SMILESCc1c(CBr)cccc1N1CCCCC1
InChIInChI=1S/C13H18BrN/c1-11-12(10-14)6-5-7-13(11)15-8-3-2-4-9-15/h5-7H,2-4,8-10H2,1H3
InChIKeyBNNNLCFVLCLCSZ-UHFFFAOYSA-N
XLogP3.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.88
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-(bromomethyl)-2-methylphenyl]piperidine?
The IUPAC name of 1-[3-(bromomethyl)-2-methylphenyl]piperidine (CID 121004063) is 1-[3-(bromomethyl)-2-methylphenyl]piperidine.
What is the SMILES notation for 1-[3-(bromomethyl)-2-methylphenyl]piperidine?
The canonical SMILES for 1-[3-(bromomethyl)-2-methylphenyl]piperidine is Cc1c(CBr)cccc1N1CCCCC1.
What is the InChIKey of 1-[3-(bromomethyl)-2-methylphenyl]piperidine?
The InChIKey is BNNNLCFVLCLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-11-12(10-14)6-5-7-13(11)15-8-3-2-4-9-15/h5-7H,2-4,8-10H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-2-methylphenyl]piperidine?
1-[3-(bromomethyl)-2-methylphenyl]piperidine has a molecular weight of 268.20 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-2-methylphenyl]piperidine is sourced from PubChem (CID 121004063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).