4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde

C16H20ClNO — CID 81145193

IUPAC4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
SMILESCN(CC1CC2CCC1C2)c1ccc(C=O)cc1Cl
InChIInChI=1S/C16H20ClNO/c1-18(9-14-7-11-2-4-13(14)6-11)16-5-3-12(10-19)8-15(16)17/h3,5,8,10-11,13-14H,2,4,6-7,9H2,1H3
InChIKeyVOOMDXOLONDCNR-UHFFFAOYSA-N
MW277.79 g/mol
LogP4.02
Rot. Bonds4

About 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde

4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde (PubChem CID 81145193) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
PubChem CID81145193
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
SMILESCN(CC1CC2CCC1C2)c1ccc(C=O)cc1Cl
InChIInChI=1S/C16H20ClNO/c1-18(9-14-7-11-2-4-13(14)6-11)16-5-3-12(10-19)8-15(16)17/h3,5,8,10-11,13-14H,2,4,6-7,9H2,1H3
InChIKeyVOOMDXOLONDCNR-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 54.02
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-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde?
The IUPAC name of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde (CID 81145193) is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde.
What is the SMILES notation for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde?
The canonical SMILES for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde is CN(CC1CC2CCC1C2)c1ccc(C=O)cc1Cl.
What is the InChIKey of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde?
The InChIKey is VOOMDXOLONDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-18(9-14-7-11-2-4-13(14)6-11)16-5-3-12(10-19)8-15(16)17/h3,5,8,10-11,13-14H,2,4,6-7,9H2,1H3.
What are the key properties of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde?
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde has a molecular weight of 277.79 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde is sourced from PubChem (CID 81145193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).