bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)

C74H124B6N10O10 — CID 160720548

About bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)

bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine) (PubChem CID 160720548) has the molecular formula C74H124B6N10O10 and a molecular weight of 1378.74 g/mol. Its IUPAC name is bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine).

Molecular Properties

• Compound Name: bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)
• PubChem CID: 160720548
• Molecular Formula: C74H124B6N10O10
• Molecular Weight: 1378.74 g/mol
• Exact Mass: 1379.01
• IUPAC Name: bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)
• SMILES: CB1O[C@@H](CN)c2ccccc21.CB1O[C@H](CN)c2ccccc21.CC[C@@H]1OB(C)c2ccccc21.CC[C@@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2ccccc21.CNCC(C)=O.CNCC(C)=O.CNCN.CNCN.CNCO.CNCO
• InChI: InChI=1S/4C10H13BO.2C9H12BNO.2C4H9NO.2C2H8N2.2C2H7NO/c4*1-3-10-8-6-4-5-7-9(8)11(2)12-10;2*1-10-8-5-3-2-4-7(8)9(6-11)12-10;2*1-4(6)3-5-2;2*1-4-2-3;2*1-3-2-4/h4*4-7,10H,3H2,1-2H3;2*2-5,9H,6,11H2,1H3;2*5H,3H2,1-2H3;2*4H,2-3H2,1H3;2*3-4H,2H2,1H3/t4*10-;2*9-;;;;;;/m110010....../s1
• InChIKey: RTAVCRSLQBNMTJ-UJQIKRGXSA-N
• XLogP: 5.22
• TPSA: 306.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)?

The IUPAC name of bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine) (CID 160720548) is bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine).

What is the SMILES notation for bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)?

The canonical SMILES for bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine) is CB1O[C@@H](CN)c2ccccc21.CB1O[C@H](CN)c2ccccc21.CC[C@@H]1OB(C)c2ccccc21.CC[C@@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2ccccc21.CNCC(C)=O.CNCC(C)=O.CNCN.CNCN.CNCO.CNCO.

What is the InChIKey of bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)?

The InChIKey is RTAVCRSLQBNMTJ-UJQIKRGXSA-N. The full InChI is InChI=1S/4C10H13BO.2C9H12BNO.2C4H9NO.2C2H8N2.2C2H7NO/c4*1-3-10-8-6-4-5-7-9(8)11(2)12-10;2*1-10-8-5-3-2-4-7(8)9(6-11)12-10;2*1-4(6)3-5-2;2*1-4-2-3;2*1-3-2-4/h4*4-7,10H,3H2,1-2H3;2*2-5,9H,6,11H2,1H3;2*5H,3H2,1-2H3;2*4H,2-3H2,1H3;2*3-4H,2H2,1H3/t4*10-;2*9-;;;;;;/m110010....../s1.

What are the key properties of bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine)?

bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine) has a molecular weight of 1378.74 g/mol, XLogP of 5.22, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);bis((3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;bis(1-(methylamino)propan-2-one);[(3S)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;[(3R)-1-methyl-3H-2,1-benzoxaborol-3-yl]methanamine;bis(N'-methylmethanediamine) is sourced from PubChem (CID 160720548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).