3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline

C17H17Cl2N3O — CID 167581422

IUPAC3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline
SMILESCc1nc2ccc(Oc3c(Cl)cc(N)cc3Cl)cc2n1C(C)C
InChIInChI=1S/C17H17Cl2N3O/c1-9(2)22-10(3)21-15-5-4-12(8-16(15)22)23-17-13(18)6-11(20)7-14(17)19/h4-9H,20H2,1-3H3
InChIKeyPOICSDJESOKQKN-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.61
Rot. Bonds3

About 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline

3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline (PubChem CID 167581422) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline
PubChem CID167581422
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline
SMILESCc1nc2ccc(Oc3c(Cl)cc(N)cc3Cl)cc2n1C(C)C
InChIInChI=1S/C17H17Cl2N3O/c1-9(2)22-10(3)21-15-5-4-12(8-16(15)22)23-17-13(18)6-11(20)7-14(17)19/h4-9H,20H2,1-3H3
InChIKeyPOICSDJESOKQKN-UHFFFAOYSA-N
XLogP5.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)ethanol
CID 83895796
3-butan-2-yl-2-methylbenzimidazol-5-amine
CID 133190269
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
6-fluoro-2-methyl-1-propan-2-ylbenzimidazol-5-amine
CID 83833773
5-chloro-4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 171659655
6-(4-amino-2,6-dichlorophenoxy)-3-methyl-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
CID 155637455
4-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-fluoroaniline
CID 107793667
5-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-amine
CID 115473071
2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 137333076
4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline
CID 107722625
3,5-dichloro-4-(1-methylpyrazol-4-yl)oxyaniline
CID 106891061

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline?
The IUPAC name of 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline (CID 167581422) is 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline?
The canonical SMILES for 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline is Cc1nc2ccc(Oc3c(Cl)cc(N)cc3Cl)cc2n1C(C)C.
What is the InChIKey of 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline?
The InChIKey is POICSDJESOKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c1-9(2)22-10(3)21-15-5-4-12(8-16(15)22)23-17-13(18)6-11(20)7-14(17)19/h4-9H,20H2,1-3H3.
What are the key properties of 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline?
3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline has a molecular weight of 350.25 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)oxyaniline is sourced from PubChem (CID 167581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).