N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine

C23H20BrCl2N3O2 — CID 66526612

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H20BrCl2N3O2/c1-30-21-10-14(11-27-12-22-28-19-7-2-3-8-20(19)29-22)9-16(24)23(21)31-13-15-17(25)5-4-6-18(15)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyIFVXJDBMJWTVKU-UHFFFAOYSA-N
MW521.24 g/mol
LogP6.51
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine (PubChem CID 66526612) has the molecular formula C23H20BrCl2N3O2 and a molecular weight of 521.24 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
PubChem CID66526612
Molecular FormulaC23H20BrCl2N3O2
Molecular Weight521.24 g/mol
Exact Mass519.01
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H20BrCl2N3O2/c1-30-21-10-14(11-27-12-22-28-19-7-2-3-8-20(19)29-22)9-16(24)23(21)31-13-15-17(25)5-4-6-18(15)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyIFVXJDBMJWTVKU-UHFFFAOYSA-N
XLogP6.51
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527287
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66538754
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538511
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538563
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
CID 66526522
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527265
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 66527386

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine (CID 66526612) is N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine is COc1cc(CNCc2nc3ccccc3[nH]2)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The InChIKey is IFVXJDBMJWTVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O2/c1-30-21-10-14(11-27-12-22-28-19-7-2-3-8-20(19)29-22)9-16(24)23(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-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine has a molecular weight of 521.24 g/mol, XLogP of 6.51, 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-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine is sourced from PubChem (CID 66526612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).