3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline

C13H16BrN3O — CID 167902944

IUPAC3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ncc[nH]2)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)18-12-4-3-10(7-11(12)14)17-8-13-15-5-6-16-13/h3-7,9,17H,8H2,1-2H3,(H,15,16)
InChIKeyVAJOBLSWIUKVNY-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.57
Rot. Bonds5

About 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline

3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline (PubChem CID 167902944) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline
PubChem CID167902944
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ncc[nH]2)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)18-12-4-3-10(7-11(12)14)17-8-13-15-5-6-16-13/h3-7,9,17H,8H2,1-2H3,(H,15,16)
InChIKeyVAJOBLSWIUKVNY-UHFFFAOYSA-N
XLogP3.57
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 119111306
4-fluoro-N-(1H-imidazol-2-ylmethyl)-3-methylaniline
CID 62809674
3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)aniline
CID 54976663
N-[3-bromo-4-(1H-imidazol-2-ylmethylamino)phenyl]acetamide
CID 84593207
N-(1H-imidazol-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 115744020
N-(3-bromo-4-methoxyphenyl)-1H-imidazol-2-amine
CID 106573908
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 83001895
2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 54976526
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
CID 107239900
N-ethyl-3-(1H-imidazol-2-ylmethylamino)benzamide
CID 54976609
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
CID 54976604

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline (CID 167902944) is 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ncc[nH]2)cc1Br.
What is the InChIKey of 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline?
The InChIKey is VAJOBLSWIUKVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)18-12-4-3-10(7-11(12)14)17-8-13-15-5-6-16-13/h3-7,9,17H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline?
3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline has a molecular weight of 310.20 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-imidazol-2-ylmethyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 167902944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).