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

C37H62B3N5O5 — CID 160923701

IUPACbis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine
SMILESCB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(C)=O.CNCN.CNCO
InChIInChI=1S/2C10H13BO.C9H12BNO.C4H9NO.C2H8N2.C2H7NO/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(6)3-5-2;1-4-2-3;1-3-2-4/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;5H,3H2,1-2H3;4H,2-3H2,1H3;3-4H,2H2,1H3
InChIKeySSJFBPQGOILGDC-UHFFFAOYSA-N
MW689.37 g/mol
LogP2.61
Rot. Bonds7

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

bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine (PubChem CID 160923701) has the molecular formula C37H62B3N5O5 and a molecular weight of 689.37 g/mol. Its IUPAC name is bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine.

Molecular Properties

Compound Namebis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine
PubChem CID160923701
Molecular FormulaC37H62B3N5O5
Molecular Weight689.37 g/mol
Exact Mass689.50
IUPAC Namebis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine
SMILESCB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(C)=O.CNCN.CNCO
InChIInChI=1S/2C10H13BO.C9H12BNO.C4H9NO.C2H8N2.C2H7NO/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(6)3-5-2;1-4-2-3;1-3-2-4/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;5H,3H2,1-2H3;4H,2-3H2,1H3;3-4H,2H2,1H3
InChIKeySSJFBPQGOILGDC-UHFFFAOYSA-N
XLogP2.61
TPSA153.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.37
LogP ≤ 52.61
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine?
The IUPAC name of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine (CID 160923701) is bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine.
What is the SMILES notation for bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine?
The canonical SMILES for bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine is CB1OC(CN)c2ccccc21.CCC1OB(C)c2ccccc21.CCC1OB(C)c2ccccc21.CNCC(C)=O.CNCN.CNCO.
What is the InChIKey of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine?
The InChIKey is SSJFBPQGOILGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13BO.C9H12BNO.C4H9NO.C2H8N2.C2H7NO/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(6)3-5-2;1-4-2-3;1-3-2-4/h2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;5H,3H2,1-2H3;4H,2-3H2,1H3;3-4H,2H2,1H3.
What are the key properties of bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine?
bis(3-ethyl-1-methyl-3H-2,1-benzoxaborole);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine has a molecular weight of 689.37 g/mol, XLogP of 2.61, 7 rotatable bonds, 6 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);methylaminomethanol;1-(methylamino)propan-2-one;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;N'-methylmethanediamine is sourced from PubChem (CID 160923701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).