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

C12H18BrN — CID 107984716

IUPAC1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cccc(C(N)CC(C)C)c1Br
InChIInChI=1S/C12H18BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,8,11H,7,14H2,1-3H3
InChIKeyFIHKBJCIULYFQI-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.80
Rot. Bonds3

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

1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine (PubChem CID 107984716) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
PubChem CID107984716
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cccc(C(N)CC(C)C)c1Br
InChIInChI=1S/C12H18BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,8,11H,7,14H2,1-3H3
InChIKeyFIHKBJCIULYFQI-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

1-(2,3-dimethylphenyl)-3-methylbutan-1-amine
CID 584234
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
1-(2-bromo-3-methylphenyl)-2-ethoxyethanamine
CID 107985181
1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
CID 107984695
1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 107985156
1-(3-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 115782025
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
CID 107985251
1-(2-iodophenyl)-3-methylbutan-1-amine
CID 115782664
2-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
CID 83730937
1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethanamine
CID 107985336

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine (CID 107984716) is 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine is Cc1cccc(C(N)CC(C)C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine?
The InChIKey is FIHKBJCIULYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,8,11H,7,14H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine?
1-(2-bromo-3-methylphenyl)-3-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)-3-methylbutan-1-amine is sourced from PubChem (CID 107984716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).