N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine

C24H22BrCl2N3O2 — CID 66538295

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H22BrCl2N3O2/c1-2-31-22-10-15(12-28-13-24-29-20-8-3-4-9-21(20)30-24)17(25)11-23(22)32-14-16-18(26)6-5-7-19(16)27/h3-11,28H,2,12-14H2,1H3,(H,29,30)
InChIKeyRAZLEVLCNLJPQY-UHFFFAOYSA-N
MW535.27 g/mol
LogP6.90
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine (PubChem CID 66538295) has the molecular formula C24H22BrCl2N3O2 and a molecular weight of 535.27 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
PubChem CID66538295
Molecular FormulaC24H22BrCl2N3O2
Molecular Weight535.27 g/mol
Exact Mass533.03
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H22BrCl2N3O2/c1-2-31-22-10-15(12-28-13-24-29-20-8-3-4-9-21(20)30-24)17(25)11-23(22)32-14-16-18(26)6-5-7-19(16)27/h3-11,28H,2,12-14H2,1H3,(H,29,30)
InChIKeyRAZLEVLCNLJPQY-UHFFFAOYSA-N
XLogP6.90
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.27
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66538754
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 66533276
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 66537634
3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66537940
N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66526612
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine (CID 66538295) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine is CCOc1cc(CNCc2nc3ccccc3[nH]2)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The InChIKey is RAZLEVLCNLJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O2/c1-2-31-22-10-15(12-28-13-24-29-20-8-3-4-9-21(20)30-24)17(25)11-23(22)32-14-16-18(26)6-5-7-19(16)27/h3-11,28H,2,12-14H2,1H3,(H,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine has a molecular weight of 535.27 g/mol, XLogP of 6.90, 9 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-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine is sourced from PubChem (CID 66538295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).