N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline

C15H18BrN — CID 82761415

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C15H18BrN/c1-10-2-5-14(16)15(6-10)17-9-13-8-11-3-4-12(13)7-11/h2-6,11-13,17H,7-9H2,1H3
InChIKeyCJUNNXQXNQRKRL-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.38
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline (PubChem CID 82761415) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline
PubChem CID82761415
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C15H18BrN/c1-10-2-5-14(16)15(6-10)17-9-13-8-11-3-4-12(13)7-11/h2-6,11-13,17H,7-9H2,1H3
InChIKeyCJUNNXQXNQRKRL-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline (CID 82761415) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline is Cc1ccc(Br)c(NCC2CC3C=CC2C3)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline?
The InChIKey is CJUNNXQXNQRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN/c1-10-2-5-14(16)15(6-10)17-9-13-8-11-3-4-12(13)7-11/h2-6,11-13,17H,7-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline has a molecular weight of 292.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline is sourced from PubChem (CID 82761415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).