5-bromo-2-tert-butylaniline

C10H14BrN — CID 11959031

IUPAC5-bromo-2-tert-butylaniline
SMILESCC(C)(C)c1ccc(Br)cc1N
InChIInChI=1S/C10H14BrN/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6H,12H2,1-3H3
InChIKeyYHMAZMCTRSJZOK-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.33
Rot. Bonds

About 5-bromo-2-tert-butylaniline

5-bromo-2-tert-butylaniline (PubChem CID 11959031) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 5-bromo-2-tert-butylaniline.

Molecular Properties

Compound Name5-bromo-2-tert-butylaniline
PubChem CID11959031
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name5-bromo-2-tert-butylaniline
SMILESCC(C)(C)c1ccc(Br)cc1N
InChIInChI=1S/C10H14BrN/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6H,12H2,1-3H3
InChIKeyYHMAZMCTRSJZOK-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butylaniline?
The IUPAC name of 5-bromo-2-tert-butylaniline (CID 11959031) is 5-bromo-2-tert-butylaniline.
What is the SMILES notation for 5-bromo-2-tert-butylaniline?
The canonical SMILES for 5-bromo-2-tert-butylaniline is CC(C)(C)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-tert-butylaniline?
The InChIKey is YHMAZMCTRSJZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6H,12H2,1-3H3.
What are the key properties of 5-bromo-2-tert-butylaniline?
5-bromo-2-tert-butylaniline has a molecular weight of 228.13 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butylaniline is sourced from PubChem (CID 11959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).