3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline

C15H15N3O — CID 164561839

IUPAC3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline
SMILES[2H]C([2H])([2H])n1cnc2cc(Oc3ccc(N)cc3C)ccc21
InChIInChI=1S/C15H15N3O/c1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2/h3-9H,16H2,1-2H3/i2D3
InChIKeyOFTWZBHLTMNBQX-BMSJAHLVSA-N
MW256.32 g/mol
LogP3.26
Rot. Bonds3

About 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline

3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline (PubChem CID 164561839) has the molecular formula C15H15N3O and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline.

Molecular Properties

Compound Name3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline
PubChem CID164561839
Molecular FormulaC15H15N3O
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Name3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline
SMILES[2H]C([2H])([2H])n1cnc2cc(Oc3ccc(N)cc3C)ccc21
InChIInChI=1S/C15H15N3O/c1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2/h3-9H,16H2,1-2H3/i2D3
InChIKeyOFTWZBHLTMNBQX-BMSJAHLVSA-N
XLogP3.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.26
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

1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole
CID 159588611
4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
CID 66937132
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
[5-(4-amino-2-methylphenoxy)-2-pyridinyl]methanol
CID 69490375

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline?
The IUPAC name of 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline (CID 164561839) is 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline.
What is the SMILES notation for 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline?
The canonical SMILES for 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline is [2H]C([2H])([2H])n1cnc2cc(Oc3ccc(N)cc3C)ccc21.
What is the InChIKey of 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline?
The InChIKey is OFTWZBHLTMNBQX-BMSJAHLVSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2/h3-9H,16H2,1-2H3/i2D3.
What are the key properties of 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline?
3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline has a molecular weight of 256.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline is sourced from PubChem (CID 164561839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).