4-(azepan-1-yl)benzaldehyde

C13H17NO — CID 2507867

IUPAC4-(azepan-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C13H17NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2
InChIKeyMIMHJRMSIZFETH-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.88
Rot. Bonds2

About 4-(azepan-1-yl)benzaldehyde

4-(azepan-1-yl)benzaldehyde (PubChem CID 2507867) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(azepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(azepan-1-yl)benzaldehyde
PubChem CID2507867
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-(azepan-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C13H17NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2
InChIKeyMIMHJRMSIZFETH-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.88
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 4-(azepan-1-yl)benzaldehyde?
The IUPAC name of 4-(azepan-1-yl)benzaldehyde (CID 2507867) is 4-(azepan-1-yl)benzaldehyde.
What is the SMILES notation for 4-(azepan-1-yl)benzaldehyde?
The canonical SMILES for 4-(azepan-1-yl)benzaldehyde is O=Cc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)benzaldehyde?
The InChIKey is MIMHJRMSIZFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2.
What are the key properties of 4-(azepan-1-yl)benzaldehyde?
4-(azepan-1-yl)benzaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)benzaldehyde is sourced from PubChem (CID 2507867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).