4-bromobenzaldehyde;3-methylbutan-1-amine

C12H18BrNO — CID 158618088

IUPAC4-bromobenzaldehyde;3-methylbutan-1-amine
SMILESCC(C)CCN.O=Cc1ccc(Br)cc1
InChIInChI=1S/C7H5BrO.C5H13N/c8-7-3-1-6(5-9)2-4-7;1-5(2)3-4-6/h1-5H;5H,3-4,6H2,1-2H3
InChIKeyHXQIXUGCIOQNAI-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.25
Rot. Bonds3

About 4-bromobenzaldehyde;3-methylbutan-1-amine

4-bromobenzaldehyde;3-methylbutan-1-amine (PubChem CID 158618088) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-bromobenzaldehyde;3-methylbutan-1-amine.

Molecular Properties

Compound Name4-bromobenzaldehyde;3-methylbutan-1-amine
PubChem CID158618088
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-bromobenzaldehyde;3-methylbutan-1-amine
SMILESCC(C)CCN.O=Cc1ccc(Br)cc1
InChIInChI=1S/C7H5BrO.C5H13N/c8-7-3-1-6(5-9)2-4-7;1-5(2)3-4-6/h1-5H;5H,3-4,6H2,1-2H3
InChIKeyHXQIXUGCIOQNAI-UHFFFAOYSA-N
XLogP3.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;3-methylbutan-1-amine?
The IUPAC name of 4-bromobenzaldehyde;3-methylbutan-1-amine (CID 158618088) is 4-bromobenzaldehyde;3-methylbutan-1-amine.
What is the SMILES notation for 4-bromobenzaldehyde;3-methylbutan-1-amine?
The canonical SMILES for 4-bromobenzaldehyde;3-methylbutan-1-amine is CC(C)CCN.O=Cc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzaldehyde;3-methylbutan-1-amine?
The InChIKey is HXQIXUGCIOQNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO.C5H13N/c8-7-3-1-6(5-9)2-4-7;1-5(2)3-4-6/h1-5H;5H,3-4,6H2,1-2H3.
What are the key properties of 4-bromobenzaldehyde;3-methylbutan-1-amine?
4-bromobenzaldehyde;3-methylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;3-methylbutan-1-amine is sourced from PubChem (CID 158618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).