N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

C14H17BrFN3 — CID 106718946

IUPACN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Br)cc2F)cn1
InChIInChI=1S/C14H17BrFN3/c1-2-5-17-7-13-9-19(10-18-13)8-11-3-4-12(15)6-14(11)16/h3-4,6,9-10,17H,2,5,7-8H2,1H3
InChIKeyGHPUZEAIPBHOQD-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.33
Rot. Bonds6

About N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 106718946) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID106718946
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Br)cc2F)cn1
InChIInChI=1S/C14H17BrFN3/c1-2-5-17-7-13-9-19(10-18-13)8-11-3-4-12(15)6-14(11)16/h3-4,6,9-10,17H,2,5,7-8H2,1H3
InChIKeyGHPUZEAIPBHOQD-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-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

N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718575
N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
N-[2-[1-[(2,4-dichlorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79986003
N-[2-[1-[(5-chloro-2-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 103049573
N-[[1-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 114204176
N-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500958
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 106719183

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (CID 106718946) is N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(Br)cc2F)cn1.
What is the InChIKey of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is GHPUZEAIPBHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-2-5-17-7-13-9-19(10-18-13)8-11-3-4-12(15)6-14(11)16/h3-4,6,9-10,17H,2,5,7-8H2,1H3.
What are the key properties of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 326.21 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106718946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).