N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

C17H24BrN3 — CID 115556703

IUPACN-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCc1ccc(CNC(Cn2ccnc2)C(C)(C)C)c(Br)c1
InChIInChI=1S/C17H24BrN3/c1-13-5-6-14(15(18)9-13)10-20-16(17(2,3)4)11-21-8-7-19-12-21/h5-9,12,16,20H,10-11H2,1-4H3
InChIKeyKKJFUXCPOXOYGF-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.16
Rot. Bonds5

About N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (PubChem CID 115556703) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
PubChem CID115556703
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCc1ccc(CNC(Cn2ccnc2)C(C)(C)C)c(Br)c1
InChIInChI=1S/C17H24BrN3/c1-13-5-6-14(15(18)9-13)10-20-16(17(2,3)4)11-21-8-7-19-12-21/h5-9,12,16,20H,10-11H2,1-4H3
InChIKeyKKJFUXCPOXOYGF-UHFFFAOYSA-N
XLogP4.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine 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

1-(3-Bromobenzyl)-1H-imidazole
CID 10220337
1-(4-Bromobenzyl)-1H-imidazole
CID 2989557
1-((3,5-Dibromophenyl)methyl)-1H-imidazole
CID 44414099
1-Benzyl-3-[(4-bromophenyl)methyl]imidazol-1-ium bromide
CID 46185141
1,3-Bis[(2-bromophenyl)methyl]imidazol-1-ium bromide
CID 46185394
1,3-Bis[(3-bromophenyl)methyl]imidazol-1-ium bromide
CID 46185396
1-[(4-bromophenyl)methyl]-2-methyl-1H-imidazole
CID 11736832
5-(3-Bromophenyl)-1-octylimidazol-2-amine
CID 50941073
1H-Imidazole, 1-(2-(2-bromophenyl)heptyl)-
CID 3003240
N-[(4-bromophenyl)methyl]-1-(1-methylimidazol-2-yl)-1-phenylmethanamine
CID 47030509
1-[(4-bromophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)piperidin-4-amine
CID 71969176
1-[2-(2-Bromophenyl)hexyl]imidazole
CID 3006827

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (CID 115556703) is N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is Cc1ccc(CNC(Cn2ccnc2)C(C)(C)C)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The InChIKey is KKJFUXCPOXOYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-13-5-6-14(15(18)9-13)10-20-16(17(2,3)4)11-21-8-7-19-12-21/h5-9,12,16,20H,10-11H2,1-4H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine has a molecular weight of 350.30 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 115556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).