5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline

C13H20BrNO3 — CID 114048423

IUPAC5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
SMILESCOCCOCCCOc1cc(C)c(N)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-10-8-13(11(14)9-12(10)15)18-5-3-4-17-7-6-16-2/h8-9H,3-7,15H2,1-2H3
InChIKeyPVDQGEOXLVXDSV-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.77
Rot. Bonds8

About 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline

5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline (PubChem CID 114048423) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
PubChem CID114048423
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
SMILESCOCCOCCCOc1cc(C)c(N)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-10-8-13(11(14)9-12(10)15)18-5-3-4-17-7-6-16-2/h8-9H,3-7,15H2,1-2H3
InChIKeyPVDQGEOXLVXDSV-UHFFFAOYSA-N
XLogP2.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline 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

2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
4-(4-methoxybutoxy)-2,5-dimethylaniline
CID 104646777
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103403037
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
1,5-dibromo-2-ethoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 171472574
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
5-bromo-2-[3-(2-methoxyethoxy)propoxy]pyridin-3-amine
CID 103400992
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
4-amino-3-[3-(2-methoxyethoxy)propoxy]-N,N-dimethylbenzamide
CID 103400871

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline?
The IUPAC name of 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline (CID 114048423) is 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline.
What is the SMILES notation for 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline?
The canonical SMILES for 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline is COCCOCCCOc1cc(C)c(N)cc1Br.
What is the InChIKey of 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline?
The InChIKey is PVDQGEOXLVXDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-10-8-13(11(14)9-12(10)15)18-5-3-4-17-7-6-16-2/h8-9H,3-7,15H2,1-2H3.
What are the key properties of 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline?
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline has a molecular weight of 318.21 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline is sourced from PubChem (CID 114048423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).