2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal

C16H22BNO3 — CID 174097636

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal
SMILESC=C(C=O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H22BNO3/c1-12(11-19)10-18-14-8-6-13(7-9-14)17-20-15(2,3)16(4,5)21-17/h6-9,11,18H,1,10H2,2-5H3
InChIKeyQUONUHMBRPTQPQ-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.15
Rot. Bonds5

About 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal (PubChem CID 174097636) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal
PubChem CID174097636
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal
SMILESC=C(C=O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H22BNO3/c1-12(11-19)10-18-14-8-6-13(7-9-14)17-20-15(2,3)16(4,5)21-17/h6-9,11,18H,1,10H2,2-5H3
InChIKeyQUONUHMBRPTQPQ-UHFFFAOYSA-N
XLogP2.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)phenyl] 2-anilinoacetate
CID 56776851
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
CID 66686958
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
N-methyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]acetamide
CID 131552920
dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate
CID 168570197
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 162476624

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal (CID 174097636) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal is C=C(C=O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal?
The InChIKey is QUONUHMBRPTQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-12(11-19)10-18-14-8-6-13(7-9-14)17-20-15(2,3)16(4,5)21-17/h6-9,11,18H,1,10H2,2-5H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal has a molecular weight of 287.17 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal is sourced from PubChem (CID 174097636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).