5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde

C15H20ClNO — CID 114844366

IUPAC5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
SMILESCCC1CCCN(c2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H20ClNO/c1-2-12-4-3-8-17(9-7-12)15-6-5-14(16)10-13(15)11-18/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyKTSHUAOEITWLMD-UHFFFAOYSA-N
MW265.78 g/mol
LogP4.17
Rot. Bonds3

About 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde

5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde (PubChem CID 114844366) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
PubChem CID114844366
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
SMILESCCC1CCCN(c2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H20ClNO/c1-2-12-4-3-8-17(9-7-12)15-6-5-14(16)10-13(15)11-18/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyKTSHUAOEITWLMD-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 54.17
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 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde (CID 114844366) is 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde is CCC1CCCN(c2ccc(Cl)cc2C=O)CC1.
What is the InChIKey of 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde?
The InChIKey is KTSHUAOEITWLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-2-12-4-3-8-17(9-7-12)15-6-5-14(16)10-13(15)11-18/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde?
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde has a molecular weight of 265.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114844366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).