4-bromo-N-(2-butoxyethyl)aniline

C12H18BrNO — CID 54594332

IUPAC4-bromo-N-(2-butoxyethyl)aniline
SMILESCCCCOCCNc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-2-3-9-15-10-8-14-12-6-4-11(13)5-7-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyQYTYZIKSAWLCEZ-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.68
Rot. Bonds7

About 4-bromo-N-(2-butoxyethyl)aniline

4-bromo-N-(2-butoxyethyl)aniline (PubChem CID 54594332) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-bromo-N-(2-butoxyethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-butoxyethyl)aniline
PubChem CID54594332
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-bromo-N-(2-butoxyethyl)aniline
SMILESCCCCOCCNc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-2-3-9-15-10-8-14-12-6-4-11(13)5-7-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyQYTYZIKSAWLCEZ-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromo-N-(2-butoxyethyl)aniline?
The IUPAC name of 4-bromo-N-(2-butoxyethyl)aniline (CID 54594332) is 4-bromo-N-(2-butoxyethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-butoxyethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-butoxyethyl)aniline is CCCCOCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-butoxyethyl)aniline?
The InChIKey is QYTYZIKSAWLCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-2-3-9-15-10-8-14-12-6-4-11(13)5-7-12/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 4-bromo-N-(2-butoxyethyl)aniline?
4-bromo-N-(2-butoxyethyl)aniline has a molecular weight of 272.19 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-butoxyethyl)aniline is sourced from PubChem (CID 54594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).