3-bromo-5-butan-2-yloxyaniline

C10H14BrNO — CID 18388292

IUPAC3-bromo-5-butan-2-yloxyaniline
SMILESCCC(C)Oc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3
InChIKeyKWXBYNUAACQDEG-UHFFFAOYSA-N
MW244.13 g/mol
LogP3.21
Rot. Bonds3

About 3-bromo-5-butan-2-yloxyaniline

3-bromo-5-butan-2-yloxyaniline (PubChem CID 18388292) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-bromo-5-butan-2-yloxyaniline.

Molecular Properties

Compound Name3-bromo-5-butan-2-yloxyaniline
PubChem CID18388292
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-bromo-5-butan-2-yloxyaniline
SMILESCCC(C)Oc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3
InChIKeyKWXBYNUAACQDEG-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-butan-2-yloxyaniline?
The IUPAC name of 3-bromo-5-butan-2-yloxyaniline (CID 18388292) is 3-bromo-5-butan-2-yloxyaniline.
What is the SMILES notation for 3-bromo-5-butan-2-yloxyaniline?
The canonical SMILES for 3-bromo-5-butan-2-yloxyaniline is CCC(C)Oc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-butan-2-yloxyaniline?
The InChIKey is KWXBYNUAACQDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3.
What are the key properties of 3-bromo-5-butan-2-yloxyaniline?
3-bromo-5-butan-2-yloxyaniline has a molecular weight of 244.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-butan-2-yloxyaniline is sourced from PubChem (CID 18388292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).