3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine

C21H22BN3O2 — CID 167621358

IUPAC3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3OCCCN(C)C)cc1[N+]#[C-]
InChIInChI=1S/C21H22BN3O2/c1-23-20-9-7-17(14-21(20)24-2)12-16-6-8-19-18(13-16)15-27-22(19)26-11-5-10-25(3)4/h6-9,13-14H,5,10-12,15H2,3-4H3
InChIKeyVFBAUPLIDYXMDD-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.57
Rot. Bonds7

About 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 167621358) has the molecular formula C21H22BN3O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID167621358
Molecular FormulaC21H22BN3O2
Molecular Weight359.24 g/mol
Exact Mass359.18
IUPAC Name3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3OCCCN(C)C)cc1[N+]#[C-]
InChIInChI=1S/C21H22BN3O2/c1-23-20-9-7-17(14-21(20)24-2)12-16-6-8-19-18(13-16)15-27-22(19)26-11-5-10-25(3)4/h6-9,13-14H,5,10-12,15H2,3-4H3
InChIKeyVFBAUPLIDYXMDD-UHFFFAOYSA-N
XLogP3.57
TPSA30.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681
CID 161410422
CID 161410422
deuterium monohydride;bis(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
CID 158901771
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694110
6-[3-(dimethylamino)propoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 114524835
3-[[4-(chloromethyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 61269544
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
CID 90762189
N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine
CID 21029645

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine (CID 167621358) is 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine is [C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3OCCCN(C)C)cc1[N+]#[C-].
What is the InChIKey of 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is VFBAUPLIDYXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN3O2/c1-23-20-9-7-17(14-21(20)24-2)12-16-6-8-19-18(13-16)15-27-22(19)26-11-5-10-25(3)4/h6-9,13-14H,5,10-12,15H2,3-4H3.
What are the key properties of 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 359.24 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 167621358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).