N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine

C13H15BrFN3 — CID 79701330

IUPACN-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
SMILESCCNCc1nccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-2-16-8-13-17-3-4-18(13)9-10-5-11(14)7-12(15)6-10/h3-7,16H,2,8-9H2,1H3
InChIKeyMJFVJCXDUFFJJH-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.94
Rot. Bonds5

About N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine

N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine (PubChem CID 79701330) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
PubChem CID79701330
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
SMILESCCNCc1nccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-2-16-8-13-17-3-4-18(13)9-10-5-11(14)7-12(15)6-10/h3-7,16H,2,8-9H2,1H3
InChIKeyMJFVJCXDUFFJJH-UHFFFAOYSA-N
XLogP2.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
N-[(1-benzylimidazol-2-yl)methyl]ethanamine;hydrochloride
CID 45156296
N-[[1-[(5-bromo-2-pyridinyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 113454806
N-[[1-[(3-methylphenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 42818947
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
N-[[1-[(2,3-difluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223730
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 79702419
2-(chloromethyl)-1-[(3,5-difluorophenyl)methyl]imidazole
CID 105405211
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine (CID 79701330) is N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine is CCNCc1nccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The InChIKey is MJFVJCXDUFFJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-16-8-13-17-3-4-18(13)9-10-5-11(14)7-12(15)6-10/h3-7,16H,2,8-9H2,1H3.
What are the key properties of N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine has a molecular weight of 312.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 79701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).