3-bromo-N-pentylaniline

C11H16BrN — CID 28581238

IUPAC3-bromo-N-pentylaniline
SMILESCCCCCNc1cccc(Br)c1
InChIInChI=1S/C11H16BrN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,2-4,8H2,1H3
InChIKeyOXOFCWJSFULQMU-UHFFFAOYSA-N
MW242.16 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-N-pentylaniline

3-bromo-N-pentylaniline (PubChem CID 28581238) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 3-bromo-N-pentylaniline.

Molecular Properties

Compound Name3-bromo-N-pentylaniline
PubChem CID28581238
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name3-bromo-N-pentylaniline
SMILESCCCCCNc1cccc(Br)c1
InChIInChI=1S/C11H16BrN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,2-4,8H2,1H3
InChIKeyOXOFCWJSFULQMU-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-pentylaniline?
The IUPAC name of 3-bromo-N-pentylaniline (CID 28581238) is 3-bromo-N-pentylaniline.
What is the SMILES notation for 3-bromo-N-pentylaniline?
The canonical SMILES for 3-bromo-N-pentylaniline is CCCCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-pentylaniline?
The InChIKey is OXOFCWJSFULQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,2-4,8H2,1H3.
What are the key properties of 3-bromo-N-pentylaniline?
3-bromo-N-pentylaniline has a molecular weight of 242.16 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-pentylaniline is sourced from PubChem (CID 28581238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).