3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine

C14H22BrN — CID 79830227

IUPAC3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(C)c(Br)cc1C
InChIInChI=1S/C14H22BrN/c1-10-9-13(15)11(2)8-12(10)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3
InChIKeyYBWSHQMGQYRSBJ-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine

3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine (PubChem CID 79830227) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
PubChem CID79830227
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(C)c(Br)cc1C
InChIInChI=1S/C14H22BrN/c1-10-9-13(15)11(2)8-12(10)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3
InChIKeyYBWSHQMGQYRSBJ-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine (CID 79830227) is 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine is CNCCC(C)(C)c1cc(C)c(Br)cc1C.
What is the InChIKey of 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is YBWSHQMGQYRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-10-9-13(15)11(2)8-12(10)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3.
What are the key properties of 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 284.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 79830227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).