N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine

C22H19Cl2N3O — CID 66526473

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
SMILESClc1ccc(COc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C22H19Cl2N3O/c23-18-10-7-16(11-19(18)24)14-28-17-8-5-15(6-9-17)12-25-13-22-26-20-3-1-2-4-21(20)27-22/h1-11,25H,12-14H2,(H,26,27)
InChIKeyKHVSMCUBXXHNOA-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.74
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine (PubChem CID 66526473) has the molecular formula C22H19Cl2N3O and a molecular weight of 412.32 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
PubChem CID66526473
Molecular FormulaC22H19Cl2N3O
Molecular Weight412.32 g/mol
Exact Mass411.09
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
SMILESClc1ccc(COc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C22H19Cl2N3O/c23-18-10-7-16(11-19(18)24)14-28-17-8-5-15(6-9-17)12-25-13-22-26-20-3-1-2-4-21(20)27-22/h1-11,25H,12-14H2,(H,26,27)
InChIKeyKHVSMCUBXXHNOA-UHFFFAOYSA-N
XLogP5.74
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529031
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609
3-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
3-(1H-benzimidazol-2-yl)-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528595
3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529023
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529010
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
CID 125114678
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 66537634

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine (CID 66526473) is N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine is Clc1ccc(COc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine?
The InChIKey is KHVSMCUBXXHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O/c23-18-10-7-16(11-19(18)24)14-28-17-8-5-15(6-9-17)12-25-13-22-26-20-3-1-2-4-21(20)27-22/h1-11,25H,12-14H2,(H,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine has a molecular weight of 412.32 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 66526473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).