3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline

C18H22BrN — CID 107876494

IUPAC3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
SMILESCc1c(Br)cccc1NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H22BrN/c1-13(2)16(15-8-5-4-6-9-15)12-20-18-11-7-10-17(19)14(18)3/h4-11,13,16,20H,12H2,1-3H3
InChIKeyQXCNNEXZRHYXEY-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.61
Rot. Bonds5

About 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline

3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline (PubChem CID 107876494) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
PubChem CID107876494
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
SMILESCc1c(Br)cccc1NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H22BrN/c1-13(2)16(15-8-5-4-6-9-15)12-20-18-11-7-10-17(19)14(18)3/h4-11,13,16,20H,12H2,1-3H3
InChIKeyQXCNNEXZRHYXEY-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875833
3-bromo-2-methyl-N-(3-phenylbutyl)aniline
CID 107630204
N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline
CID 107875943
3-(3-bromo-2-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 107635829
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876485
5-fluoro-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875814
4-methyl-N-(3-methyl-2-phenylbutyl)pyridin-3-amine
CID 107876162
3-bromo-2-methyl-N-(2-phenylethyl)aniline
CID 107629722
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
N-(3-bromo-2-methylphenyl)-2-phenylpropanamide
CID 104917334
N,3-dibromo-2-methylaniline
CID 155755469

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The IUPAC name of 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline (CID 107876494) is 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline is Cc1c(Br)cccc1NCC(c1ccccc1)C(C)C.
What is the InChIKey of 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The InChIKey is QXCNNEXZRHYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-13(2)16(15-8-5-4-6-9-15)12-20-18-11-7-10-17(19)14(18)3/h4-11,13,16,20H,12H2,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline?
3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline has a molecular weight of 332.29 g/mol, XLogP of 5.61, 5 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-methyl-2-phenylbutyl)aniline is sourced from PubChem (CID 107876494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).