5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline

C13H16BrN3O — CID 79842991

IUPAC5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline
SMILESCc1cc(Br)cc(N)c1OCCCn1ccnc1
InChIInChI=1S/C13H16BrN3O/c1-10-7-11(14)8-12(15)13(10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6,15H2,1H3
InChIKeyWCVXOLHTPVBZJC-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.01
Rot. Bonds5

About 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline

5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline (PubChem CID 79842991) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline
PubChem CID79842991
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline
SMILESCc1cc(Br)cc(N)c1OCCCn1ccnc1
InChIInChI=1S/C13H16BrN3O/c1-10-7-11(14)8-12(15)13(10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6,15H2,1H3
InChIKeyWCVXOLHTPVBZJC-UHFFFAOYSA-N
XLogP3.01
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.01
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'}

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Related Compounds

5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
1-[5-(2,4,6-trimethylphenoxy)pentyl]imidazole
CID 2850907
1-[4-(2,4,6-trimethylphenoxy)butyl]imidazole;hydrochloride
CID 2851015
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228
[4-(2-imidazol-1-ylethoxy)-3,5-dimethylphenyl]methanamine
CID 60878467
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
1-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]imidazole;hydrochloride
CID 24761429
[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine
CID 61494999
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline?
The IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline (CID 79842991) is 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline.
What is the SMILES notation for 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline?
The canonical SMILES for 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline is Cc1cc(Br)cc(N)c1OCCCn1ccnc1.
What is the InChIKey of 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline?
The InChIKey is WCVXOLHTPVBZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-10-7-11(14)8-12(15)13(10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6,15H2,1H3.
What are the key properties of 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline?
5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline has a molecular weight of 310.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline is sourced from PubChem (CID 79842991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).