2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine

C24H23BrFN3O2 — CID 66538456

IUPAC2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1ccc(Br)c(CNCCc2nc3ccccc3[nH]2)c1OCc1ccccc1F
InChIInChI=1S/C24H23BrFN3O2/c1-30-22-11-10-18(25)17(24(22)31-15-16-6-2-3-7-19(16)26)14-27-13-12-23-28-20-8-4-5-9-21(20)29-23/h2-11,27H,12-15H2,1H3,(H,28,29)
InChIKeySBPYGFKWLWPDFV-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.38
Rot. Bonds9

About 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (PubChem CID 66538456) has the molecular formula C24H23BrFN3O2 and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
PubChem CID66538456
Molecular FormulaC24H23BrFN3O2
Molecular Weight484.37 g/mol
Exact Mass483.10
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1ccc(Br)c(CNCCc2nc3ccccc3[nH]2)c1OCc1ccccc1F
InChIInChI=1S/C24H23BrFN3O2/c1-30-22-11-10-18(25)17(24(22)31-15-16-6-2-3-7-19(16)26)14-27-13-12-23-28-20-8-4-5-9-21(20)29-23/h2-11,27H,12-15H2,1H3,(H,28,29)
InChIKeySBPYGFKWLWPDFV-UHFFFAOYSA-N
XLogP5.38
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66538549
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538563
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538511
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536383
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527287
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544389
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528571
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (CID 66538456) is 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is COc1ccc(Br)c(CNCCc2nc3ccccc3[nH]2)c1OCc1ccccc1F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The InChIKey is SBPYGFKWLWPDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O2/c1-30-22-11-10-18(25)17(24(22)31-15-16-6-2-3-7-19(16)26)14-27-13-12-23-28-20-8-4-5-9-21(20)29-23/h2-11,27H,12-15H2,1H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine has a molecular weight of 484.37 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66538456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).