2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine

C16H16ClN3O2 — CID 83953290

IUPAC2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1OC
InChIInChI=1S/C16H16ClN3O2/c1-3-22-15-11(17)6-9(7-14(15)21-2)16-19-12-5-4-10(18)8-13(12)20-16/h4-8H,3,18H2,1-2H3,(H,19,20)
InChIKeyQRSTXPZWPVTTSX-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine

2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine (PubChem CID 83953290) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine
PubChem CID83953290
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1OC
InChIInChI=1S/C16H16ClN3O2/c1-3-22-15-11(17)6-9(7-14(15)21-2)16-19-12-5-4-10(18)8-13(12)20-16/h4-8H,3,18H2,1-2H3,(H,19,20)
InChIKeyQRSTXPZWPVTTSX-UHFFFAOYSA-N
XLogP3.87
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichloro-4-ethoxyphenyl)-3H-benzimidazol-5-amine
CID 83953091
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine
CID 83953103
2-chloro-6-ethoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenol
CID 136822282
2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 110534204
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
CID 83950843
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110532053
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine (CID 83953290) is 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine is CCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine?
The InChIKey is QRSTXPZWPVTTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-3-22-15-11(17)6-9(7-14(15)21-2)16-19-12-5-4-10(18)8-13(12)20-16/h4-8H,3,18H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine?
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine has a molecular weight of 317.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 83953290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).