N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine

C23H20BrClFN3O2 — CID 66538754

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20BrClFN3O2/c1-30-21-9-14(11-27-12-23-28-19-7-2-3-8-20(19)29-23)16(24)10-22(21)31-13-15-17(25)5-4-6-18(15)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyGYFYUCSBGWUFET-UHFFFAOYSA-N
MW504.79 g/mol
LogP6.00
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine (PubChem CID 66538754) has the molecular formula C23H20BrClFN3O2 and a molecular weight of 504.79 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
PubChem CID66538754
Molecular FormulaC23H20BrClFN3O2
Molecular Weight504.79 g/mol
Exact Mass503.04
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20BrClFN3O2/c1-30-21-9-14(11-27-12-23-28-19-7-2-3-8-20(19)29-23)16(24)10-22(21)31-13-15-17(25)5-4-6-18(15)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyGYFYUCSBGWUFET-UHFFFAOYSA-N
XLogP6.00
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187
N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66526612
3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538511
4-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66542935
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66535308
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526725
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
N-(1H-benzimidazol-2-ylmethyl)-1-(2,6-difluorophenyl)methanamine
CID 78911282

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine (CID 66538754) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine is COc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The InChIKey is GYFYUCSBGWUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN3O2/c1-30-21-9-14(11-27-12-23-28-19-7-2-3-8-20(19)29-23)16(24)10-22(21)31-13-15-17(25)5-4-6-18(15)26/h2-10,27H,11-13H2,1H3,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine has a molecular weight of 504.79 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine is sourced from PubChem (CID 66538754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).