1-bromo-4-methylbenzene;butan-1-amine;ethane

C13H24BrN — CID 178163342

IUPAC1-bromo-4-methylbenzene;butan-1-amine;ethane
SMILESCC.CCCCN.Cc1ccc(Br)cc1
InChIInChI=1S/C7H7Br.C4H11N.C2H6/c1-6-2-4-7(8)5-3-6;1-2-3-4-5;1-2/h2-5H,1H3;2-5H2,1H3;1-2H3
InChIKeyBXUPZKQEKZPSQK-UHFFFAOYSA-N
MW274.25 g/mol
LogP4.53
Rot. Bonds2

About 1-bromo-4-methylbenzene;butan-1-amine;ethane

1-bromo-4-methylbenzene;butan-1-amine;ethane (PubChem CID 178163342) has the molecular formula C13H24BrN and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;butan-1-amine;ethane.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;butan-1-amine;ethane
PubChem CID178163342
Molecular FormulaC13H24BrN
Molecular Weight274.25 g/mol
Exact Mass273.11
IUPAC Name1-bromo-4-methylbenzene;butan-1-amine;ethane
SMILESCC.CCCCN.Cc1ccc(Br)cc1
InChIInChI=1S/C7H7Br.C4H11N.C2H6/c1-6-2-4-7(8)5-3-6;1-2-3-4-5;1-2/h2-5H,1H3;2-5H2,1H3;1-2H3
InChIKeyBXUPZKQEKZPSQK-UHFFFAOYSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;butan-1-amine;ethane?
The IUPAC name of 1-bromo-4-methylbenzene;butan-1-amine;ethane (CID 178163342) is 1-bromo-4-methylbenzene;butan-1-amine;ethane.
What is the SMILES notation for 1-bromo-4-methylbenzene;butan-1-amine;ethane?
The canonical SMILES for 1-bromo-4-methylbenzene;butan-1-amine;ethane is CC.CCCCN.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;butan-1-amine;ethane?
The InChIKey is BXUPZKQEKZPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C4H11N.C2H6/c1-6-2-4-7(8)5-3-6;1-2-3-4-5;1-2/h2-5H,1H3;2-5H2,1H3;1-2H3.
What are the key properties of 1-bromo-4-methylbenzene;butan-1-amine;ethane?
1-bromo-4-methylbenzene;butan-1-amine;ethane has a molecular weight of 274.25 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;butan-1-amine;ethane is sourced from PubChem (CID 178163342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).