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

C18H20BrN — CID 107630267

IUPAC3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cccc(Br)c3C)C2)c1
InChIInChI=1S/C18H20BrN/c1-12-5-3-6-14(9-12)15-10-16(11-15)20-18-8-4-7-17(19)13(18)2/h3-9,15-16,20H,10-11H2,1-2H3
InChIKeyPIHHLBDJEXLVQE-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.42
Rot. Bonds3

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

3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline (PubChem CID 107630267) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
PubChem CID107630267
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cccc(Br)c3C)C2)c1
InChIInChI=1S/C18H20BrN/c1-12-5-3-6-14(9-12)15-10-16(11-15)20-18-8-4-7-17(19)13(18)2/h3-9,15-16,20H,10-11H2,1-2H3
InChIKeyPIHHLBDJEXLVQE-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

2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 82761577
3-bromo-N-[3-(3-methoxyphenyl)cyclobutyl]-2-methylaniline
CID 107630084
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
2-fluoro-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43634988
2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635256
2,3,5-trifluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 63478572
2-N,2-N-dimethyl-3-N-[3-(3-methylphenyl)cyclobutyl]pyridine-2,3-diamine
CID 43707968
4-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43633563
3-bromo-2-methyl-N-(3-methylcyclopentyl)aniline
CID 107629941
N-ethyl-3-(3-methylphenyl)cyclobutan-1-amine
CID 43632481
N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 104791123
N-[3-(3-methylphenyl)cyclobutyl]cyclopentanamine
CID 43632705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline (CID 107630267) is 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline is Cc1cccc(C2CC(Nc3cccc(Br)c3C)C2)c1.
What is the InChIKey of 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The InChIKey is PIHHLBDJEXLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-12-5-3-6-14(9-12)15-10-16(11-15)20-18-8-4-7-17(19)13(18)2/h3-9,15-16,20H,10-11H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline?
3-bromo-2-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 3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 107630267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).