benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline

C21H25NO — CID 158983686

IUPACbenzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
SMILESC1=CC2CCC1C2.Cc1ccc(N)cc1.O=Cc1ccccc1
InChIInChI=1S/C7H9N.C7H6O.C7H10/c1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h2-5H,8H2,1H3;1-6H;1-2,6-7H,3-5H2
InChIKeyJPHPSMLWZCGXKN-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.05
Rot. Bonds1

About benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline

benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline (PubChem CID 158983686) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline.

Molecular Properties

Compound Namebenzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
PubChem CID158983686
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Namebenzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
SMILESC1=CC2CCC1C2.Cc1ccc(N)cc1.O=Cc1ccccc1
InChIInChI=1S/C7H9N.C7H6O.C7H10/c1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h2-5H,8H2,1H3;1-6H;1-2,6-7H,3-5H2
InChIKeyJPHPSMLWZCGXKN-UHFFFAOYSA-N
XLogP5.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline?
The IUPAC name of benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline (CID 158983686) is benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline.
What is the SMILES notation for benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline?
The canonical SMILES for benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline is C1=CC2CCC1C2.Cc1ccc(N)cc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline?
The InChIKey is JPHPSMLWZCGXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H6O.C7H10/c1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h2-5H,8H2,1H3;1-6H;1-2,6-7H,3-5H2.
What are the key properties of benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline?
benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline has a molecular weight of 307.44 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline is sourced from PubChem (CID 158983686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).