6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde

C16H23ClN2O — CID 87637026

IUPAC6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde
SMILESCC(C)(C)C1CCC(Nc2ncc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(2,3)12-4-6-13(7-5-12)19-15-14(17)8-11(10-20)9-18-15/h8-10,12-13H,4-7H2,1-3H3,(H,18,19)
InChIKeyYVYQVOAIMXPZNQ-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.56
Rot. Bonds3

About 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde

6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde (PubChem CID 87637026) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde
PubChem CID87637026
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde
SMILESCC(C)(C)C1CCC(Nc2ncc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(2,3)12-4-6-13(7-5-12)19-15-14(17)8-11(10-20)9-18-15/h8-10,12-13H,4-7H2,1-3H3,(H,18,19)
InChIKeyYVYQVOAIMXPZNQ-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde?
The IUPAC name of 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde (CID 87637026) is 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde?
The canonical SMILES for 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde is CC(C)(C)C1CCC(Nc2ncc(C=O)cc2Cl)CC1.
What is the InChIKey of 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde?
The InChIKey is YVYQVOAIMXPZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-16(2,3)12-4-6-13(7-5-12)19-15-14(17)8-11(10-20)9-18-15/h8-10,12-13H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde?
6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde has a molecular weight of 294.83 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde is sourced from PubChem (CID 87637026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).