5-chloro-2-(2-methylazepan-1-yl)benzaldehyde

C14H18ClNO — CID 114844359

IUPAC5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
SMILESCC1CCCCCN1c1ccc(Cl)cc1C=O
InChIInChI=1S/C14H18ClNO/c1-11-5-3-2-4-8-16(11)14-7-6-13(15)9-12(14)10-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyWPQWVEIGMLSWQN-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.92
Rot. Bonds2

About 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde

5-chloro-2-(2-methylazepan-1-yl)benzaldehyde (PubChem CID 114844359) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
PubChem CID114844359
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
SMILESCC1CCCCCN1c1ccc(Cl)cc1C=O
InChIInChI=1S/C14H18ClNO/c1-11-5-3-2-4-8-16(11)14-7-6-13(15)9-12(14)10-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyWPQWVEIGMLSWQN-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.92
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
5-chloro-2-(2,3-dimethylpiperidin-1-yl)benzaldehyde
CID 114844232
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
1-[4-chloro-2-(chloromethyl)phenyl]-2-methylazepane
CID 114846714
3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde
CID 43200239
1-(4-chloro-2-methylphenyl)-2-methylpyrrolidine
CID 146272450
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
4-bromo-2-(2-methylpiperidin-1-yl)benzaldehyde
CID 43364627
[4-chloro-2-(2-methylpiperidin-1-yl)phenyl]methanol
CID 114845110
2-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168516573
1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine
CID 114861727
3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40787638

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde (CID 114844359) is 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde is CC1CCCCCN1c1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde?
The InChIKey is WPQWVEIGMLSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-5-3-2-4-8-16(11)14-7-6-13(15)9-12(14)10-17/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde?
5-chloro-2-(2-methylazepan-1-yl)benzaldehyde has a molecular weight of 251.76 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).