1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine

C12H18BrN — CID 107985251

IUPAC1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1cccc(C)c1Br
InChIInChI=1S/C12H18BrN/c1-4-8(2)12(14)10-7-5-6-9(3)11(10)13/h5-8,12H,4,14H2,1-3H3
InChIKeyZBFPYVFTFXSBHY-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine

1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine (PubChem CID 107985251) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
PubChem CID107985251
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1cccc(C)c1Br
InChIInChI=1S/C12H18BrN/c1-4-8(2)12(14)10-7-5-6-9(3)11(10)13/h5-8,12H,4,14H2,1-3H3
InChIKeyZBFPYVFTFXSBHY-UHFFFAOYSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2,3-dimethylphenyl)-2-methylbutan-1-amine
CID 130806142
2-methyl-1-(5-methylnaphthalen-1-yl)butan-1-amine
CID 139609928
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
(1R)-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 130797873
1-(2-bromo-3-methylphenyl)-2-ethoxyethanamine
CID 107985181
1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
CID 107984716
1-(4-bromo-2-methylphenyl)-2-methylbutan-1-amine
CID 105017362
2-methyl-1-(2,4,5-trimethylphenyl)butan-1-amine
CID 64989658
2-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
CID 83730937
(1R)-2-methyl-1-naphthalen-1-ylbutan-1-amine;hydrochloride
CID 171212055
2-(2-bromo-3-methylphenyl)propan-1-ol
CID 117329757
1-(2-bromo-3-methylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 107984697

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine (CID 107985251) is 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine is CCC(C)C(N)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine?
The InChIKey is ZBFPYVFTFXSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-4-8(2)12(14)10-7-5-6-9(3)11(10)13/h5-8,12H,4,14H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine?
1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine has a molecular weight of 256.19 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine is sourced from PubChem (CID 107985251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).