5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline

C14H18BrN3 — CID 114011496

IUPAC5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cc(Br)cc1-c1ncc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H18BrN3/c1-8-10(5-9(15)6-11(8)16)13-17-7-12(18-13)14(2,3)4/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyZXOBHYNBCQZJBA-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.03
Rot. Bonds1

About 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline

5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline (PubChem CID 114011496) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline
PubChem CID114011496
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cc(Br)cc1-c1ncc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H18BrN3/c1-8-10(5-9(15)6-11(8)16)13-17-7-12(18-13)14(2,3)4/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyZXOBHYNBCQZJBA-UHFFFAOYSA-N
XLogP4.03
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-3-(5-propan-2-yl-1H-imidazol-2-yl)aniline
CID 107874077
4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
CID 113452714
5-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
CID 61394671
2,4-dimethyl-5-(5-methyl-1H-imidazol-2-yl)aniline
CID 102706436
5-bromo-2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]aniline
CID 103386879
5-bromo-2-methyl-3-(4-methyl-1,3-oxazol-2-yl)aniline
CID 107874095
(5-tert-butyl-1H-imidazol-2-yl)methanamine
CID 43649269
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
2-(4-bromo-2-ethoxyphenyl)-5-(trifluoromethyl)-1H-imidazole
CID 170092769
5-bromo-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]aniline
CID 103386916
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
2-(2-bromo-1H-imidazol-5-yl)propan-2-amine
CID 115023235

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?
The IUPAC name of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline (CID 114011496) is 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline.
What is the SMILES notation for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?
The canonical SMILES for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline is Cc1c(N)cc(Br)cc1-c1ncc(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?
The InChIKey is ZXOBHYNBCQZJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-8-10(5-9(15)6-11(8)16)13-17-7-12(18-13)14(2,3)4/h5-7H,16H2,1-4H3,(H,17,18).
What are the key properties of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?
5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline has a molecular weight of 308.22 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline is sourced from PubChem (CID 114011496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).