2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium

C33H53B3N4O4Rf — CID 158569728

IUPAC2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium
SMILESCB1CCc2ccccc21.CB1CCc2ccccc21.CB1OCc2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf]
InChIInChI=1S/2C9H11B.C8H9BO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-9-8-5-3-2-4-7(8)6-10-9;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*2-5H,6-7H2,1H3;2-5H,6H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;
InChIKeyAZHLQJNYQIFATB-UHFFFAOYSA-N
MW869.25 g/mol
LogP1.76
Rot. Bonds4

About 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium

2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium (PubChem CID 158569728) has the molecular formula C33H53B3N4O4Rf and a molecular weight of 869.25 g/mol. Its IUPAC name is 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium.

Molecular Properties

Compound Name2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium
PubChem CID158569728
Molecular FormulaC33H53B3N4O4Rf
Molecular Weight869.25 g/mol
Exact Mass869.56
IUPAC Name2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium
SMILESCB1CCc2ccccc21.CB1CCc2ccccc21.CB1OCc2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf]
InChIInChI=1S/2C9H11B.C8H9BO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-9-8-5-3-2-4-7(8)6-10-9;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*2-5H,6-7H2,1H3;2-5H,6H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;
InChIKeyAZHLQJNYQIFATB-UHFFFAOYSA-N
XLogP1.76
TPSA128.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.25
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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Related Compounds

ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
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
6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole
CID 160535490
1-methyl-2,3,4,5-tetrahydro-1-benzoborepine
CID 142078378
2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium
CID 59515236
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206
(1-methyl-3H-2,1-benzoxaborol-6-yl)methanol
CID 146884186
3-[[3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;(3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;3-[[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;methane;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;3-[(1-methyl-3H-2,1-benzoxaborol-7-yl)oxy]propan-1-ol;1-methyl-2,3-dihydro-1-benzoborol-6-amine
CID 159325813
[(1-methyl-2,3-dihydro-1-benzoborol-7-yl)amino]methanol
CID 59515328
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
2,3-dihydro-1H-indene;2-[(2-hydroxyacetyl)amino]acetic acid
CID 143627034

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium?
The IUPAC name of 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium (CID 158569728) is 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium.
What is the SMILES notation for 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium?
The canonical SMILES for 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium is CB1CCc2ccccc21.CB1CCc2ccccc21.CB1OCc2ccccc21.CNCC(=O)O.CNCN.CNCO.[Rf].
What is the InChIKey of 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium?
The InChIKey is AZHLQJNYQIFATB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11B.C8H9BO.C3H7NO2.C2H8N2.C2H7NO.Rf/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-9-8-5-3-2-4-7(8)6-10-9;1-4-2-3(5)6;1-4-2-3;1-3-2-4;/h2*2-5H,6-7H2,1H3;2-5H,6H2,1H3;4H,2H2,1H3,(H,5,6);4H,2-3H2,1H3;3-4H,2H2,1H3;.
What are the key properties of 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium?
2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium has a molecular weight of 869.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium is sourced from PubChem (CID 158569728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).