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

C17H17Br2NO — CID 82859860

IUPAC4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
SMILESCOc1cc(NC2CC(c3ccccc3Br)C2)ccc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-10-12(6-7-16(17)19)20-13-8-11(9-13)14-4-2-3-5-15(14)18/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyONTPJMFQWRWGBZ-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.58
Rot. Bonds4

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

4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline (PubChem CID 82859860) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
PubChem CID82859860
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
SMILESCOc1cc(NC2CC(c3ccccc3Br)C2)ccc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-10-12(6-7-16(17)19)20-13-8-11(9-13)14-4-2-3-5-15(14)18/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyONTPJMFQWRWGBZ-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline (CID 82859860) is 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline is COc1cc(NC2CC(c3ccccc3Br)C2)ccc1Br.
What is the InChIKey of 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline?
The InChIKey is ONTPJMFQWRWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-21-17-10-12(6-7-16(17)19)20-13-8-11(9-13)14-4-2-3-5-15(14)18/h2-7,10-11,13,20H,8-9H2,1H3.
What are the key properties of 4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline?
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline has a molecular weight of 411.14 g/mol, XLogP of 5.58, 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-bromophenyl)cyclobutyl]-3-methoxyaniline is sourced from PubChem (CID 82859860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).