bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium

C36H60B3N5O6Rf — CID 157396206

IUPACbis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium
SMILESCB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf]
InChIInChI=1S/2C10H13BO.C9H12BNO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;
InChIKeyITQNVMQPSASWKJ-UHFFFAOYSA-N
MW958.34 g/mol
LogP2.11
Rot. Bonds7

About bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium

bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium (PubChem CID 157396206) has the molecular formula C36H60B3N5O6Rf and a molecular weight of 958.34 g/mol. Its IUPAC name is bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium.

Molecular Properties

Compound Namebis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium
PubChem CID157396206
Molecular FormulaC36H60B3N5O6Rf
Molecular Weight958.34 g/mol
Exact Mass958.60
IUPAC Namebis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium
SMILESCB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf]
InChIInChI=1S/2C10H13BO.C9H12BNO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;
InChIKeyITQNVMQPSASWKJ-UHFFFAOYSA-N
XLogP2.11
TPSA173.35 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.34
LogP ≤ 52.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium?
The IUPAC name of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium (CID 157396206) is bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium.
What is the SMILES notation for bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium?
The canonical SMILES for bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium is CB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf].
What is the InChIKey of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium?
The InChIKey is ITQNVMQPSASWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13BO.C9H12BNO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;.
What are the key properties of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium?
bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium has a molecular weight of 958.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);2-(methylamino)acetic acid;methylaminomethanol;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine;rutherfordium is sourced from PubChem (CID 157396206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).