2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline

C16H14Br2ClN — CID 81262120

IUPAC2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline
SMILESClc1ccc(NC2CC(c3ccccc3Br)C2)c(Br)c1
InChIInChI=1S/C16H14Br2ClN/c17-14-4-2-1-3-13(14)10-7-12(8-10)20-16-6-5-11(19)9-15(16)18/h1-6,9-10,12,20H,7-8H2
InChIKeyXUEUHVUXRYDXHQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.22
Rot. Bonds3

About 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline

2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline (PubChem CID 81262120) has the molecular formula C16H14Br2ClN and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline
PubChem CID81262120
Molecular FormulaC16H14Br2ClN
Molecular Weight415.56 g/mol
Exact Mass412.92
IUPAC Name2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline
SMILESClc1ccc(NC2CC(c3ccccc3Br)C2)c(Br)c1
InChIInChI=1S/C16H14Br2ClN/c17-14-4-2-1-3-13(14)10-7-12(8-10)20-16-6-5-11(19)9-15(16)18/h1-6,9-10,12,20H,7-8H2
InChIKeyXUEUHVUXRYDXHQ-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(2-bromophenyl)cyclobutyl]-2,4-dichloroaniline
CID 43633020
N-[3-(2-bromophenyl)cyclobutyl]-4-chloro-2-methylaniline
CID 43634088
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]aniline
CID 43633521
2-bromo-N-[3-(2-fluorophenyl)cyclobutyl]aniline
CID 43633514
2-bromo-N-[3-(2-fluorophenyl)cyclobutyl]-4-methylaniline
CID 43632878
N-(2-bromo-4-chlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 81263302
N-[3-(2-bromophenyl)cyclobutyl]-2,5-dimethylaniline
CID 43634016
2,4,6-tribromo-N-[3-(2-bromophenyl)cyclobutyl]aniline
CID 63425206
5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
CID 43635417
3-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 63478374
N-(2-bromo-4-chlorophenyl)thian-4-amine
CID 81263833
4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline
CID 107609598

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline?
The IUPAC name of 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline (CID 81262120) is 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline.
What is the SMILES notation for 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline?
The canonical SMILES for 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline is Clc1ccc(NC2CC(c3ccccc3Br)C2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline?
The InChIKey is XUEUHVUXRYDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClN/c17-14-4-2-1-3-13(14)10-7-12(8-10)20-16-6-5-11(19)9-15(16)18/h1-6,9-10,12,20H,7-8H2.
What are the key properties of 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline?
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline has a molecular weight of 415.56 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline is sourced from PubChem (CID 81262120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).