4-bromo-3-(ethoxymethoxy)aniline

C9H12BrNO2 — CID 103009022

IUPAC4-bromo-3-(ethoxymethoxy)aniline
SMILESCCOCOc1cc(N)ccc1Br
InChIInChI=1S/C9H12BrNO2/c1-2-12-6-13-9-5-7(11)3-4-8(9)10/h3-5H,2,6,11H2,1H3
InChIKeyGONBUJKUVHTBRY-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.40
Rot. Bonds4

About 4-bromo-3-(ethoxymethoxy)aniline

4-bromo-3-(ethoxymethoxy)aniline (PubChem CID 103009022) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 4-bromo-3-(ethoxymethoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(ethoxymethoxy)aniline
PubChem CID103009022
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name4-bromo-3-(ethoxymethoxy)aniline
SMILESCCOCOc1cc(N)ccc1Br
InChIInChI=1S/C9H12BrNO2/c1-2-12-6-13-9-5-7(11)3-4-8(9)10/h3-5H,2,6,11H2,1H3
InChIKeyGONBUJKUVHTBRY-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.40
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-ethoxyaniline
CID 7015503
3-(ethoxymethoxy)-4-methylaniline
CID 65364310
1-bromo-2-(ethoxymethoxy)-4-iodobenzene
CID 168973404
4-bromo-3-heptoxyaniline
CID 103008551
4-amino-2-(ethoxymethoxy)benzamide
CID 106955437
4-bromo-3-(2-butoxyethoxy)aniline
CID 103009126
4-bromo-3-(2-methylbutoxy)aniline
CID 103008806
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
4-bromo-3-methoxyaniline;iron
CID 158491783
4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
CID 103009139
6-(5-amino-2-bromophenoxy)hexan-1-ol
CID 107702035
4-bromo-3-[(2,5-dimethylphenyl)methoxy]aniline
CID 103009356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(ethoxymethoxy)aniline?
The IUPAC name of 4-bromo-3-(ethoxymethoxy)aniline (CID 103009022) is 4-bromo-3-(ethoxymethoxy)aniline.
What is the SMILES notation for 4-bromo-3-(ethoxymethoxy)aniline?
The canonical SMILES for 4-bromo-3-(ethoxymethoxy)aniline is CCOCOc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-(ethoxymethoxy)aniline?
The InChIKey is GONBUJKUVHTBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-2-12-6-13-9-5-7(11)3-4-8(9)10/h3-5H,2,6,11H2,1H3.
What are the key properties of 4-bromo-3-(ethoxymethoxy)aniline?
4-bromo-3-(ethoxymethoxy)aniline has a molecular weight of 246.10 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(ethoxymethoxy)aniline is sourced from PubChem (CID 103009022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).