1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol

C19H29BN2O3 — CID 148593036

IUPAC1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)C/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H29BN2O3/c1-17(2,23)13-22-12-15(11-21)14-7-9-16(10-8-14)20-24-18(3,4)19(5,6)25-20/h7-12,23H,13,21H2,1-6H3/b15-11?,22-12+
InChIKeyBTYQLTGDALPVNP-FQMBPZNMSA-N
MW344.26 g/mol
LogP2.13
Rot. Bonds5

About 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol

1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol (PubChem CID 148593036) has the molecular formula C19H29BN2O3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
PubChem CID148593036
Molecular FormulaC19H29BN2O3
Molecular Weight344.26 g/mol
Exact Mass344.23
IUPAC Name1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)C/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H29BN2O3/c1-17(2,23)13-22-12-15(11-21)14-7-9-16(10-8-14)20-24-18(3,4)19(5,6)25-20/h7-12,23H,13,21H2,1-6H3/b15-11?,22-12+
InChIKeyBTYQLTGDALPVNP-FQMBPZNMSA-N
XLogP2.13
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 174090791
1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
CID 171734939
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 174049296
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164

Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol (CID 148593036) is 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol is CC(C)(O)C/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The InChIKey is BTYQLTGDALPVNP-FQMBPZNMSA-N. The full InChI is InChI=1S/C19H29BN2O3/c1-17(2,23)13-22-12-15(11-21)14-7-9-16(10-8-14)20-24-18(3,4)19(5,6)25-20/h7-12,23H,13,21H2,1-6H3/b15-11?,22-12+.
What are the key properties of 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol has a molecular weight of 344.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 148593036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).