1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde

C15H20BrNO — CID 166534814

IUPAC1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cc(Br)cc(C)c1CN1CCC(C=O)CC1
InChIInChI=1S/C15H20BrNO/c1-11-7-14(16)8-12(2)15(11)9-17-5-3-13(10-18)4-6-17/h7-8,10,13H,3-6,9H2,1-2H3
InChIKeyRFEHIJFPNMXNQS-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.48
Rot. Bonds3

About 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde

1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde (PubChem CID 166534814) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
PubChem CID166534814
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cc(Br)cc(C)c1CN1CCC(C=O)CC1
InChIInChI=1S/C15H20BrNO/c1-11-7-14(16)8-12(2)15(11)9-17-5-3-13(10-18)4-6-17/h7-8,10,13H,3-6,9H2,1-2H3
InChIKeyRFEHIJFPNMXNQS-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde (CID 166534814) is 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde is Cc1cc(Br)cc(C)c1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is RFEHIJFPNMXNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-11-7-14(16)8-12(2)15(11)9-17-5-3-13(10-18)4-6-17/h7-8,10,13H,3-6,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 310.24 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166534814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).