2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde

C14H18N2O — CID 84793796

IUPAC2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde
SMILESCN1CC2CC1CN2Cc1ccccc1C=O
InChIInChI=1S/C14H18N2O/c1-15-8-14-6-13(15)9-16(14)7-11-4-2-3-5-12(11)10-17/h2-5,10,13-14H,6-9H2,1H3
InChIKeyDPHSTBNIOPKNJX-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.39
Rot. Bonds3

About 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde

2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde (PubChem CID 84793796) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde
PubChem CID84793796
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde
SMILESCN1CC2CC1CN2Cc1ccccc1C=O
InChIInChI=1S/C14H18N2O/c1-15-8-14-6-13(15)9-16(14)7-11-4-2-3-5-12(11)10-17/h2-5,10,13-14H,6-9H2,1H3
InChIKeyDPHSTBNIOPKNJX-UHFFFAOYSA-N
XLogP1.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde?
The IUPAC name of 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde (CID 84793796) is 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde?
The canonical SMILES for 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde is CN1CC2CC1CN2Cc1ccccc1C=O.
What is the InChIKey of 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde?
The InChIKey is DPHSTBNIOPKNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-15-8-14-6-13(15)9-16(14)7-11-4-2-3-5-12(11)10-17/h2-5,10,13-14H,6-9H2,1H3.
What are the key properties of 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde?
2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde has a molecular weight of 230.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 84793796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).