2-bromo-N-butyl-4-methylaniline

C11H16BrN — CID 23465420

IUPAC2-bromo-N-butyl-4-methylaniline
SMILESCCCCNc1ccc(C)cc1Br
InChIInChI=1S/C11H16BrN/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyWEIYRCFCHMICKE-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.97
Rot. Bonds4

About 2-bromo-N-butyl-4-methylaniline

2-bromo-N-butyl-4-methylaniline (PubChem CID 23465420) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-bromo-N-butyl-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-butyl-4-methylaniline
PubChem CID23465420
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name2-bromo-N-butyl-4-methylaniline
SMILESCCCCNc1ccc(C)cc1Br
InChIInChI=1S/C11H16BrN/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyWEIYRCFCHMICKE-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.97
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 2-bromo-N-butyl-4-methylaniline?
The IUPAC name of 2-bromo-N-butyl-4-methylaniline (CID 23465420) is 2-bromo-N-butyl-4-methylaniline.
What is the SMILES notation for 2-bromo-N-butyl-4-methylaniline?
The canonical SMILES for 2-bromo-N-butyl-4-methylaniline is CCCCNc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-butyl-4-methylaniline?
The InChIKey is WEIYRCFCHMICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-N-butyl-4-methylaniline?
2-bromo-N-butyl-4-methylaniline has a molecular weight of 242.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-4-methylaniline is sourced from PubChem (CID 23465420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).