N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline

C16H16BrN — CID 82757471

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H16BrN/c1-11-6-7-15(17)16(8-11)18-10-13-9-12-4-2-3-5-14(12)13/h2-8,13,18H,9-10H2,1H3
InChIKeyXDJFWYOCARCVNF-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.51
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline (PubChem CID 82757471) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
PubChem CID82757471
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H16BrN/c1-11-6-7-15(17)16(8-11)18-10-13-9-12-4-2-3-5-14(12)13/h2-8,13,18H,9-10H2,1H3
InChIKeyXDJFWYOCARCVNF-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide
CID 60824398
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-methylpyridin-2-amine
CID 79717972
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
CID 105003683
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline (CID 82757471) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline is Cc1ccc(Br)c(NCC2Cc3ccccc32)c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline?
The InChIKey is XDJFWYOCARCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c1-11-6-7-15(17)16(8-11)18-10-13-9-12-4-2-3-5-14(12)13/h2-8,13,18H,9-10H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline has a molecular weight of 302.22 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline is sourced from PubChem (CID 82757471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).