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

C15H20ClNO — CID 104690433

IUPAC3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
SMILESCCC1CCCCCN1c1ccc(C=O)cc1Cl
InChIInChI=1S/C15H20ClNO/c1-2-13-6-4-3-5-9-17(13)15-8-7-12(11-18)10-14(15)16/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyONLFYOFQENVDFA-UHFFFAOYSA-N
MW265.78 g/mol
LogP4.31
Rot. Bonds3

About 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde

3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde (PubChem CID 104690433) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
PubChem CID104690433
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
SMILESCCC1CCCCCN1c1ccc(C=O)cc1Cl
InChIInChI=1S/C15H20ClNO/c1-2-13-6-4-3-5-9-17(13)15-8-7-12(11-18)10-14(15)16/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyONLFYOFQENVDFA-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 114843917
4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 60973753
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188
3-chloro-4-(5-ethyl-2-methylmorpholin-4-yl)benzaldehyde
CID 81145311
4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde
CID 62122634
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
4-bromo-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 43266612
4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
CID 104690453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde (CID 104690433) is 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde is CCC1CCCCCN1c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde?
The InChIKey is ONLFYOFQENVDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-2-13-6-4-3-5-9-17(13)15-8-7-12(11-18)10-14(15)16/h7-8,10-11,13H,2-6,9H2,1H3.
What are the key properties of 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde?
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde has a molecular weight of 265.78 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 104690433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).