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

C13H16N2O — CID 84784776

IUPAC2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CN2
InChIInChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2
InChIKeyQMHSGKJZCADUIB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.05
Rot. Bonds3

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

2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde (PubChem CID 84784776) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
PubChem CID84784776
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CN2
InChIInChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2
InChIKeyQMHSGKJZCADUIB-UHFFFAOYSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]benzaldehyde
CID 84793796
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
CID 84785303
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)benzaldehyde
CID 165493057
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
(1R,4R)-2-[(5-chlorofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 71028590
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 90825825
5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 134258604

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde (CID 84784776) is 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde is O=Cc1ccccc1CN1CC2CC1CN2.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The InChIKey is QMHSGKJZCADUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2.
What are the key properties of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde has a molecular weight of 216.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde is sourced from PubChem (CID 84784776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).