2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline

C18H20BrN — CID 82761577

IUPAC2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cc(C)ccc3Br)C2)c1
InChIInChI=1S/C18H20BrN/c1-12-4-3-5-14(8-12)15-10-16(11-15)20-18-9-13(2)6-7-17(18)19/h3-9,15-16,20H,10-11H2,1-2H3
InChIKeyUSKWRYUKPPCLRJ-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.42
Rot. Bonds3

About 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline

2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline (PubChem CID 82761577) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
PubChem CID82761577
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cc(C)ccc3Br)C2)c1
InChIInChI=1S/C18H20BrN/c1-12-4-3-5-14(8-12)15-10-16(11-15)20-18-9-13(2)6-7-17(18)19/h3-9,15-16,20H,10-11H2,1-2H3
InChIKeyUSKWRYUKPPCLRJ-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 107630267
2-fluoro-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43634988
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699
2,5-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43736844
2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635256
2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43736849
2,3,5-trifluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 63478572
4-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43633563
2-N,2-N-dimethyl-3-N-[3-(3-methylphenyl)cyclobutyl]pyridine-2,3-diamine
CID 43707968
N-ethyl-3-(3-methylphenyl)cyclobutan-1-amine
CID 43632481
N-[3-(2-bromophenyl)cyclobutyl]-2,5-dimethylaniline
CID 43634016

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline (CID 82761577) is 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline is Cc1cccc(C2CC(Nc3cc(C)ccc3Br)C2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The InChIKey is USKWRYUKPPCLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-12-4-3-5-14(8-12)15-10-16(11-15)20-18-9-13(2)6-7-17(18)19/h3-9,15-16,20H,10-11H2,1-2H3.
What are the key properties of 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline has a molecular weight of 330.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 82761577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).