4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline

C17H17BrClNO — CID 82859728

IUPAC4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
SMILESCOc1cc(NC2CC(c3ccccc3Cl)C2)ccc1Br
InChIInChI=1S/C17H17BrClNO/c1-21-17-10-12(6-7-15(17)18)20-13-8-11(9-13)14-4-2-3-5-16(14)19/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyLXXGRGWCQGWUDX-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.47
Rot. Bonds4

About 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline

4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline (PubChem CID 82859728) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
PubChem CID82859728
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
SMILESCOc1cc(NC2CC(c3ccccc3Cl)C2)ccc1Br
InChIInChI=1S/C17H17BrClNO/c1-21-17-10-12(6-7-15(17)18)20-13-8-11(9-13)14-4-2-3-5-16(14)19/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyLXXGRGWCQGWUDX-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 104775924
N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline
CID 43632546
2-chloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43633569
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
2,3-dichloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43634904
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43635039
N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline
CID 63478402
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline (CID 82859728) is 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline is COc1cc(NC2CC(c3ccccc3Cl)C2)ccc1Br.
What is the InChIKey of 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline?
The InChIKey is LXXGRGWCQGWUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-21-17-10-12(6-7-15(17)18)20-13-8-11(9-13)14-4-2-3-5-16(14)19/h2-7,10-11,13,20H,8-9H2,1H3.
What are the key properties of 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline?
4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline has a molecular weight of 366.69 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline is sourced from PubChem (CID 82859728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).