1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine

C64H69N15O2S — CID 158507650

About 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine

1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine (PubChem CID 158507650) has the molecular formula C64H69N15O2S and a molecular weight of 1112.43 g/mol. Its IUPAC name is 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine
• PubChem CID: 158507650
• Molecular Formula: C64H69N15O2S
• Molecular Weight: 1112.43 g/mol
• Exact Mass: 1111.55
• IUPAC Name: 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine
• SMILES: Cc1cc2c(N)nccc2[nH]1.Cc1cc2c(N)nccc2s1.Cc1cc2ccc(N)cc2[nH]1.Cc1cc2cnccc2[nH]1.Cc1cc2ncccc2[nH]1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Nc1noc2ccccc12
• InChI: InChI=1S/C9H10N2.C8H9N3.C8H8N2S.2C8H8N2.C8H9NO.C8H11N.C7H6N2O/c1-6-4-7-2-3-8(10)5-9(7)11-6;2*1-5-4-6-7(11-5)2-3-10-8(6)9;1-6-4-7-5-9-3-2-8(7)10-6;1-6-5-8-7(10-6)3-2-4-9-8;1-6-3-2-4-7(5-6)8(9)10;1-7-3-2-4-8(5-7)6-9;8-7-5-3-1-2-4-6(5)10-9-7/h2-5,11H,10H2,1H3;2-4,11H,1H3,(H2,9,10);2-4H,1H3,(H2,9,10);2*2-5,10H,1H3;2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;1-4H,(H2,8,9)
• InChIKey: HKQOENTWSJLVLX-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 313.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.43
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine?

The IUPAC name of 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine (CID 158507650) is 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine.

What is the SMILES notation for 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine?

The canonical SMILES for 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine is Cc1cc2c(N)nccc2[nH]1.Cc1cc2c(N)nccc2s1.Cc1cc2ccc(N)cc2[nH]1.Cc1cc2cnccc2[nH]1.Cc1cc2ncccc2[nH]1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Nc1noc2ccccc12.

What is the InChIKey of 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine?

The InChIKey is HKQOENTWSJLVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C8H9N3.C8H8N2S.2C8H8N2.C8H9NO.C8H11N.C7H6N2O/c1-6-4-7-2-3-8(10)5-9(7)11-6;2*1-5-4-6-7(11-5)2-3-10-8(6)9;1-6-4-7-5-9-3-2-8(7)10-6;1-6-5-8-7(10-6)3-2-4-9-8;1-6-3-2-4-7(5-6)8(9)10;1-7-3-2-4-8(5-7)6-9;8-7-5-3-1-2-4-6(5)10-9-7/h2-5,11H,10H2,1H3;2-4,11H,1H3,(H2,9,10);2-4H,1H3,(H2,9,10);2*2-5,10H,1H3;2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;1-4H,(H2,8,9).

What are the key properties of 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine?

1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine has a molecular weight of 1112.43 g/mol, XLogP of 13.40, 2 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-benzoxazol-3-amine;3-methylbenzamide;2-methyl-1H-indol-6-amine;(3-methylphenyl)methanamine;2-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 158507650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).