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

C76H110B7N3O12 — CID 159325813

IUPAC3-[[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
SMILESC.C.CB1CCc2ccc(N)cc21.CB1OC(CN)c2cccc(OCCCO)c21.CB1OC(CN)c2ccccc21.CB1OCc2cccc(OCCCO)c21.CC[C@@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2c(OCCCO)cccc21.CC[C@H]1OB(C)c2ccccc21
InChIInChI=1S/C13H19BO3.C12H18BNO3.C11H15BO3.2C10H13BO.C9H12BNO.C9H12BN.2CH4/c1-3-11-10-6-4-7-12(16-9-5-8-15)13(10)14(2)17-11;1-13-12-9(11(8-14)17-13)4-2-5-10(12)16-7-3-6-15;1-12-11-9(8-15-12)4-2-5-10(11)14-7-3-6-13;2*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;1-10-5-4-7-2-3-8(11)6-9(7)10;;/h4,6-7,11,15H,3,5,8-9H2,1-2H3;2,4-5,11,15H,3,6-8,14H2,1H3;2,4-5,13H,3,6-8H2,1H3;2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;2-3,6H,4-5,11H2,1H3;2*1H4/t11-;;;2*10-;;;;/m1..10..../s1
InChIKeyLEISMQIGMJIRBS-DEVACZSQSA-N
MW1333.41 g/mol
LogP9.84
Rot. Bonds17

About 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

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 (PubChem CID 159325813) has the molecular formula C76H110B7N3O12 and a molecular weight of 1333.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID159325813
Molecular FormulaC76H110B7N3O12
Molecular Weight1333.41 g/mol
Exact Mass1333.87
IUPAC Name3-[[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
SMILESC.C.CB1CCc2ccc(N)cc21.CB1OC(CN)c2cccc(OCCCO)c21.CB1OC(CN)c2ccccc21.CB1OCc2cccc(OCCCO)c21.CC[C@@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2c(OCCCO)cccc21.CC[C@H]1OB(C)c2ccccc21
InChIInChI=1S/C13H19BO3.C12H18BNO3.C11H15BO3.2C10H13BO.C9H12BNO.C9H12BN.2CH4/c1-3-11-10-6-4-7-12(16-9-5-8-15)13(10)14(2)17-11;1-13-12-9(11(8-14)17-13)4-2-5-10(12)16-7-3-6-15;1-12-11-9(8-15-12)4-2-5-10(11)14-7-3-6-13;2*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;1-10-5-4-7-2-3-8(11)6-9(7)10;;/h4,6-7,11,15H,3,5,8-9H2,1-2H3;2,4-5,11,15H,3,6-8,14H2,1H3;2,4-5,13H,3,6-8H2,1H3;2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;2-3,6H,4-5,11H2,1H3;2*1H4/t11-;;;2*10-;;;;/m1..10..../s1
InChIKeyLEISMQIGMJIRBS-DEVACZSQSA-N
XLogP9.84
TPSA221.82 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.41
LogP ≤ 59.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol
CID 59515272
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol
CID 90900665
3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine
CID 158501630
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
CID 59582694
(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane
CID 91084331
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
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
[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate
CID 68646385
2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium
CID 158569728
(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol
CID 68646373
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
CID 68646522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CB1CCc2ccc(N)cc21.CB1OC(CN)c2cccc(OCCCO)c21.CB1OC(CN)c2ccccc21.CB1OCc2cccc(OCCCO)c21.CC[C@@H]1OB(C)c2ccccc21.CC[C@H]1OB(C)c2c(OCCCO)cccc21.CC[C@H]1OB(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is LEISMQIGMJIRBS-DEVACZSQSA-N. The full InChI is InChI=1S/C13H19BO3.C12H18BNO3.C11H15BO3.2C10H13BO.C9H12BNO.C9H12BN.2CH4/c1-3-11-10-6-4-7-12(16-9-5-8-15)13(10)14(2)17-11;1-13-12-9(11(8-14)17-13)4-2-5-10(12)16-7-3-6-15;1-12-11-9(8-15-12)4-2-5-10(11)14-7-3-6-13;2*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;1-10-5-4-7-2-3-8(11)6-9(7)10;;/h4,6-7,11,15H,3,5,8-9H2,1-2H3;2,4-5,11,15H,3,6-8,14H2,1H3;2,4-5,13H,3,6-8H2,1H3;2*4-7,10H,3H2,1-2H3;2-5,9H,6,11H2,1H3;2-3,6H,4-5,11H2,1H3;2*1H4/t11-;;;2*10-;;;;/m1..10..../s1.
What are the key properties of 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?
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 has a molecular weight of 1333.41 g/mol, XLogP of 9.84, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159325813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).