2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde

C16H22ClNO — CID 114064134

IUPAC2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
SMILESCN(c1ccc(C=O)c(Cl)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)14-5-4-12(11-19)15(17)10-14/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyHDJRLDWITSNVMD-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.56
Rot. Bonds3

About 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde

2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde (PubChem CID 114064134) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
PubChem CID114064134
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
SMILESCN(c1ccc(C=O)c(Cl)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)14-5-4-12(11-19)15(17)10-14/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyHDJRLDWITSNVMD-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.56
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 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The IUPAC name of 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde (CID 114064134) is 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde.
What is the SMILES notation for 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The canonical SMILES for 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde is CN(c1ccc(C=O)c(Cl)c1)C1CCC(C)(C)CC1.
What is the InChIKey of 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
The InChIKey is HDJRLDWITSNVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-16(2)8-6-13(7-9-16)18(3)14-5-4-12(11-19)15(17)10-14/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde?
2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde has a molecular weight of 279.81 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde is sourced from PubChem (CID 114064134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).