2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine

C13H18BrN — CID 79329977

IUPAC2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine
SMILESCCC(=Cc1ccc(Br)c(C)c1)CNC
InChIInChI=1S/C13H18BrN/c1-4-11(9-15-3)8-12-5-6-13(14)10(2)7-12/h5-8,15H,4,9H2,1-3H3
InChIKeyGMINIFGYTYBDCV-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.77
Rot. Bonds4

About 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine

2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine (PubChem CID 79329977) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine
PubChem CID79329977
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine
SMILESCCC(=Cc1ccc(Br)c(C)c1)CNC
InChIInChI=1S/C13H18BrN/c1-4-11(9-15-3)8-12-5-6-13(14)10(2)7-12/h5-8,15H,4,9H2,1-3H3
InChIKeyGMINIFGYTYBDCV-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine (CID 79329977) is 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine is CCC(=Cc1ccc(Br)c(C)c1)CNC.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine?
The InChIKey is GMINIFGYTYBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-11(9-15-3)8-12-5-6-13(14)10(2)7-12/h5-8,15H,4,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine?
2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine is sourced from PubChem (CID 79329977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).