4-bromo-3-(2-butoxyethoxy)aniline

C12H18BrNO2 — CID 103009126

IUPAC4-bromo-3-(2-butoxyethoxy)aniline
SMILESCCCCOCCOc1cc(N)ccc1Br
InChIInChI=1S/C12H18BrNO2/c1-2-3-6-15-7-8-16-12-9-10(14)4-5-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyANAXRACCMNZCNZ-UHFFFAOYSA-N
MW288.18 g/mol
LogP3.23
Rot. Bonds7

About 4-bromo-3-(2-butoxyethoxy)aniline

4-bromo-3-(2-butoxyethoxy)aniline (PubChem CID 103009126) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 4-bromo-3-(2-butoxyethoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(2-butoxyethoxy)aniline
PubChem CID103009126
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name4-bromo-3-(2-butoxyethoxy)aniline
SMILESCCCCOCCOc1cc(N)ccc1Br
InChIInChI=1S/C12H18BrNO2/c1-2-3-6-15-7-8-16-12-9-10(14)4-5-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyANAXRACCMNZCNZ-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(2-butoxyethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-heptoxyaniline
CID 103008551
4-bromo-3-ethoxyaniline
CID 7015503
1,4-dibromo-2-butoxybenzene
CID 69260452
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
4-bromo-3-(ethoxymethoxy)aniline
CID 103009022
6-(5-amino-2-bromophenoxy)hexan-1-ol
CID 107702035
4-(2-pentoxyethoxy)aniline
CID 43274923
6-(2-butoxyethoxy)pyridin-3-amine
CID 3031377
4-(2-heptoxyethoxy)aniline
CID 43366149
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-butoxyethoxy)aniline?
The IUPAC name of 4-bromo-3-(2-butoxyethoxy)aniline (CID 103009126) is 4-bromo-3-(2-butoxyethoxy)aniline.
What is the SMILES notation for 4-bromo-3-(2-butoxyethoxy)aniline?
The canonical SMILES for 4-bromo-3-(2-butoxyethoxy)aniline is CCCCOCCOc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-butoxyethoxy)aniline?
The InChIKey is ANAXRACCMNZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-2-3-6-15-7-8-16-12-9-10(14)4-5-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 4-bromo-3-(2-butoxyethoxy)aniline?
4-bromo-3-(2-butoxyethoxy)aniline has a molecular weight of 288.18 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-butoxyethoxy)aniline is sourced from PubChem (CID 103009126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).