N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate

C80H92N8O7S — CID 158582855

About N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate

N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate (PubChem CID 158582855) has the molecular formula C80H92N8O7S and a molecular weight of 1309.73 g/mol. Its IUPAC name is N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate.

Molecular Properties

• Compound Name: N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate
• PubChem CID: 158582855
• Molecular Formula: C80H92N8O7S
• Molecular Weight: 1309.73 g/mol
• Exact Mass: 1308.68
• IUPAC Name: N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate
• SMILES: CC(=O)Nc1cccc(C)c1.CC(=O)Oc1ccc(C)cc1.CCNC(=O)c1ccccc1C.CCNc1ccccc1C.CCOC(=O)c1cccc(C)c1.Cc1cc2ccccc2[nH]1.Cc1cccc(C(N)=O)c1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2s1
• InChI: InChI=1S/C10H13NO.C10H12O2.C9H11NO.C9H9N.C9H13N.C9H10O2.C8H8N2.C8H9NO.C8H7NS/c1-3-11-10(12)9-7-5-4-6-8(9)2;1-3-12-10(11)9-6-4-5-8(2)7-9;1-7-4-3-5-9(6-7)10-8(2)11;1-7-6-8-4-2-3-5-9(8)10-7;1-3-10-9-7-5-4-6-8(9)2;1-7-3-5-9(6-4-7)11-8(2)10;1-6-9-7-4-2-3-5-8(7)10-6;1-6-3-2-4-7(5-6)8(9)10;1-6-9-7-4-2-3-5-8(7)10-6/h4-7H,3H2,1-2H3,(H,11,12);4-7H,3H2,1-2H3;3-6H,1-2H3,(H,10,11);2-6,10H,1H3;4-7,10H,3H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,9,10);2-5H,1H3,(H2,9,10);2-5H,1H3
• InChIKey: HTLSPQJUUJFDBW-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 223.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.73
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate?

The IUPAC name of N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate (CID 158582855) is N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate.

What is the SMILES notation for N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate?

The canonical SMILES for N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate is CC(=O)Nc1cccc(C)c1.CC(=O)Oc1ccc(C)cc1.CCNC(=O)c1ccccc1C.CCNc1ccccc1C.CCOC(=O)c1cccc(C)c1.Cc1cc2ccccc2[nH]1.Cc1cccc(C(N)=O)c1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2s1.

What is the InChIKey of N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate?

The InChIKey is HTLSPQJUUJFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C10H12O2.C9H11NO.C9H9N.C9H13N.C9H10O2.C8H8N2.C8H9NO.C8H7NS/c1-3-11-10(12)9-7-5-4-6-8(9)2;1-3-12-10(11)9-6-4-5-8(2)7-9;1-7-4-3-5-9(6-7)10-8(2)11;1-7-6-8-4-2-3-5-9(8)10-7;1-3-10-9-7-5-4-6-8(9)2;1-7-3-5-9(6-4-7)11-8(2)10;1-6-9-7-4-2-3-5-8(7)10-6;1-6-3-2-4-7(5-6)8(9)10;1-6-9-7-4-2-3-5-8(7)10-6/h4-7H,3H2,1-2H3,(H,11,12);4-7H,3H2,1-2H3;3-6H,1-2H3,(H,10,11);2-6,10H,1H3;4-7,10H,3H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,9,10);2-5H,1H3,(H2,9,10);2-5H,1H3.

What are the key properties of N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate?

N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate has a molecular weight of 1309.73 g/mol, XLogP of 18.26, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-methylaniline;N-ethyl-2-methylbenzamide;ethyl 3-methylbenzoate;3-methylbenzamide;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;N-(3-methylphenyl)acetamide;(4-methylphenyl) acetate is sourced from PubChem (CID 158582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).