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

C19H29NO — CID 62655377

IUPAC1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cc(C(C)(C)C)cc(C)c1CN1CCC(C=O)CC1
InChIInChI=1S/C19H29NO/c1-14-10-17(19(3,4)5)11-15(2)18(14)12-20-8-6-16(13-21)7-9-20/h10-11,13,16H,6-9,12H2,1-5H3
InChIKeyCAKTZUQDKILUEE-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.01
Rot. Bonds3

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

1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde (PubChem CID 62655377) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
PubChem CID62655377
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cc(C(C)(C)C)cc(C)c1CN1CCC(C=O)CC1
InChIInChI=1S/C19H29NO/c1-14-10-17(19(3,4)5)11-15(2)18(14)12-20-8-6-16(13-21)7-9-20/h10-11,13,16H,6-9,12H2,1-5H3
InChIKeyCAKTZUQDKILUEE-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde (CID 62655377) is 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde is Cc1cc(C(C)(C)C)cc(C)c1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is CAKTZUQDKILUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-14-10-17(19(3,4)5)11-15(2)18(14)12-20-8-6-16(13-21)7-9-20/h10-11,13,16H,6-9,12H2,1-5H3.
What are the key properties of 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde?
1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 287.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62655377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).