2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

C23H21Cl2N3O — CID 66526990

IUPAC2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESClc1ccc(COc2ccc(CNCCc3nc4ccccc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C23H21Cl2N3O/c24-18-8-7-17(20(25)13-18)15-29-19-9-5-16(6-10-19)14-26-12-11-23-27-21-3-1-2-4-22(21)28-23/h1-10,13,26H,11-12,14-15H2,(H,27,28)
InChIKeyNZFUCCKPMYBMQU-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.78
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 66526990) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID66526990
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESClc1ccc(COc2ccc(CNCCc3nc4ccccc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C23H21Cl2N3O/c24-18-8-7-17(20(25)13-18)15-29-19-9-5-16(6-10-19)14-26-12-11-23-27-21-3-1-2-4-22(21)28-23/h1-10,13,26H,11-12,14-15H2,(H,27,28)
InChIKeyNZFUCCKPMYBMQU-UHFFFAOYSA-N
XLogP5.78
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529023
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 66526965
2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
3-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032
3-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529031
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
3-(1H-benzimidazol-2-yl)-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528595
3-(1H-benzimidazol-2-yl)-N-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528976

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (CID 66526990) is 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is Clc1ccc(COc2ccc(CNCCc3nc4ccccc4[nH]3)cc2)c(Cl)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is NZFUCCKPMYBMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-18-8-7-17(20(25)13-18)15-29-19-9-5-16(6-10-19)14-26-12-11-23-27-21-3-1-2-4-22(21)28-23/h1-10,13,26H,11-12,14-15H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 426.35 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 66526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).