3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline

C17H16BrN3 — CID 107630089

IUPAC3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16BrN3/c1-13-16(18)3-2-4-17(13)20-11-14-5-7-15(8-6-14)21-10-9-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyYNCJEBOTFOCWQJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.56
Rot. Bonds4

About 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline

3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline (PubChem CID 107630089) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
PubChem CID107630089
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16BrN3/c1-13-16(18)3-2-4-17(13)20-11-14-5-7-15(8-6-14)21-10-9-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyYNCJEBOTFOCWQJ-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
CID 82745549
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229289
N-[(4-imidazol-1-ylphenyl)methyl]-2-(methylsulfonylmethyl)aniline
CID 75385215
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
CID 133454757
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
N-[(4-imidazol-1-ylphenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 43777191
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229402
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
CID 107629796
4-[(4-imidazol-1-ylphenyl)methylamino]phenol
CID 43790371
3-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-4-methylaniline
CID 43229429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline (CID 107630089) is 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline?
The InChIKey is YNCJEBOTFOCWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13-16(18)3-2-4-17(13)20-11-14-5-7-15(8-6-14)21-10-9-19-12-21/h2-10,12,20H,11H2,1H3.
What are the key properties of 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline?
3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline has a molecular weight of 342.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 107630089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).