2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine

C18H20ClN3O2 — CID 112539106

IUPAC2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
SMILESCOc1cc(CC(CN)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C18H20ClN3O2/c1-23-16-9-11(8-13(19)17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-6,8-9,12H,7,10,20H2,1-2H3,(H,21,22)
InChIKeyXGBDXIRXFKKNGA-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.52
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine

2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine (PubChem CID 112539106) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
PubChem CID112539106
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
SMILESCOc1cc(CC(CN)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C18H20ClN3O2/c1-23-16-9-11(8-13(19)17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-6,8-9,12H,7,10,20H2,1-2H3,(H,21,22)
InChIKeyXGBDXIRXFKKNGA-UHFFFAOYSA-N
XLogP3.52
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-propan-2-yloxyphenyl)propan-1-amine
CID 83976052
2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propan-1-amine
CID 83976079
3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 83977408
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
2-(1H-benzimidazol-2-yl)-3-pyridin-3-ylpropan-1-amine
CID 83976034
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
2-(1,3-diphenylpropan-2-yl)-1H-benzimidazole
CID 139651881
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-thiophen-2-ylpropan-1-amine
CID 83975945
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55344683
1-(1H-benzimidazol-2-yl)-2-(2,5-difluoro-4-methoxyphenyl)ethanamine
CID 121471218
2-(6-methoxy-1H-benzimidazol-2-yl)butan-1-amine
CID 65220884

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine (CID 112539106) is 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine is COc1cc(CC(CN)c2nc3ccccc3[nH]2)cc(Cl)c1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine?
The InChIKey is XGBDXIRXFKKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-23-16-9-11(8-13(19)17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-6,8-9,12H,7,10,20H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine?
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine has a molecular weight of 345.83 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine is sourced from PubChem (CID 112539106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).