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

C15H13BrClN — CID 66419693

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
SMILESClc1ccc(Br)cc1NCC1Cc2ccccc21
InChIInChI=1S/C15H13BrClN/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyRCRUSTIQXZVUBK-UHFFFAOYSA-N
MW322.63 g/mol
LogP4.85
Rot. Bonds3

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline (PubChem CID 66419693) has the molecular formula C15H13BrClN and a molecular weight of 322.63 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
PubChem CID66419693
Molecular FormulaC15H13BrClN
Molecular Weight322.63 g/mol
Exact Mass320.99
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
SMILESClc1ccc(Br)cc1NCC1Cc2ccccc21
InChIInChI=1S/C15H13BrClN/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyRCRUSTIQXZVUBK-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79220622
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
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)-2,5-dibromobenzenesulfonamide
CID 60824398
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116528153
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-methylpyridin-2-amine
CID 79717972

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline (CID 66419693) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline is Clc1ccc(Br)cc1NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline?
The InChIKey is RCRUSTIQXZVUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline has a molecular weight of 322.63 g/mol, XLogP of 4.85, 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)-5-bromo-2-chloroaniline is sourced from PubChem (CID 66419693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).