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

C17H17Br2N — CID 43729681

IUPAC5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H17Br2N/c1-11-2-5-15(19)10-17(11)20-16-8-13(9-16)12-3-6-14(18)7-4-12/h2-7,10,13,16,20H,8-9H2,1H3
InChIKeyOACBXXJUYCKOPE-UHFFFAOYSA-N
MW395.14 g/mol
LogP5.88
Rot. Bonds3

About 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline

5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline (PubChem CID 43729681) has the molecular formula C17H17Br2N and a molecular weight of 395.14 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
PubChem CID43729681
Molecular FormulaC17H17Br2N
Molecular Weight395.14 g/mol
Exact Mass392.97
IUPAC Name5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H17Br2N/c1-11-2-5-15(19)10-17(11)20-16-8-13(9-16)12-3-6-14(18)7-4-12/h2-7,10,13,16,20H,8-9H2,1H3
InChIKeyOACBXXJUYCKOPE-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.14
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-[3-(4-fluorophenyl)cyclobutyl]-2-methylaniline
CID 43729668
1-N-(5-bromo-2-methylphenyl)cyclobutane-1,3-diamine
CID 80560844
4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
CID 43633029
5-fluoro-N-[3-(4-fluorophenyl)cyclobutyl]-2-methylaniline
CID 43633732
N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
CID 63477720
2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
CID 63425282
3-bromo-N-[3-(4-bromophenyl)cyclobutyl]aniline
CID 43633547
N-(5-bromo-2-methylphenyl)thian-4-amine
CID 43729710
N-(5-bromo-2-methylphenyl)-5-methylthiolan-3-amine
CID 79941633
5-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681987
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
N-(5-bromo-2-methylphenyl)adamantan-2-amine
CID 43729666

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline (CID 43729681) is 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline is Cc1ccc(Br)cc1NC1CC(c2ccc(Br)cc2)C1.
What is the InChIKey of 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline?
The InChIKey is OACBXXJUYCKOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2N/c1-11-2-5-15(19)10-17(11)20-16-8-13(9-16)12-3-6-14(18)7-4-12/h2-7,10,13,16,20H,8-9H2,1H3.
What are the key properties of 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline?
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline has a molecular weight of 395.14 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline is sourced from PubChem (CID 43729681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).