2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine

C13H20BrN — CID 116964369

IUPAC2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCC(c1cc(Br)ccc1C)C(C)C
InChIInChI=1S/C13H20BrN/c1-9(2)13(8-15-4)12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8H2,1-4H3
InChIKeyXBIRQTGCGHGZBI-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.72
Rot. Bonds4

About 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine

2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine (PubChem CID 116964369) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine
PubChem CID116964369
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCC(c1cc(Br)ccc1C)C(C)C
InChIInChI=1S/C13H20BrN/c1-9(2)13(8-15-4)12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8H2,1-4H3
InChIKeyXBIRQTGCGHGZBI-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-methylphenyl)-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 116950521
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
CID 116964665
2-(5-bromo-2-fluorophenyl)-N-methylpropan-1-amine
CID 82974107
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 107285213
1-(5-bromo-2-methylphenyl)-N,N-dimethylethanamine
CID 116914675
N,3-dimethyl-2-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 82082953
4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 65311990
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
2-(2,5-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 83835356
1-(5-bromo-2-methylphenyl)-2-methyl-N-propylbutan-1-amine
CID 105017274

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine (CID 116964369) is 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine is CNCC(c1cc(Br)ccc1C)C(C)C.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is XBIRQTGCGHGZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-9(2)13(8-15-4)12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8H2,1-4H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine?
2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 270.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 116964369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).