1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde

C17H31NO — CID 55050732

IUPAC1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC(C)(C)C1CCN(CC2(C=O)CCCCC2)CC1
InChIInChI=1S/C17H31NO/c1-16(2,3)15-7-11-18(12-8-15)13-17(14-19)9-5-4-6-10-17/h14-15H,4-13H2,1-3H3
InChIKeyPRGBTAGFSYDICO-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds3

About 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde

1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 55050732) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID55050732
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC(C)(C)C1CCN(CC2(C=O)CCCCC2)CC1
InChIInChI=1S/C17H31NO/c1-16(2,3)15-7-11-18(12-8-15)13-17(14-19)9-5-4-6-10-17/h14-15H,4-13H2,1-3H3
InChIKeyPRGBTAGFSYDICO-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
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-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde (CID 55050732) is 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde is CC(C)(C)C1CCN(CC2(C=O)CCCCC2)CC1.
What is the InChIKey of 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is PRGBTAGFSYDICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-16(2,3)15-7-11-18(12-8-15)13-17(14-19)9-5-4-6-10-17/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 265.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 55050732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).