1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone

C17H23BClNO3 — CID 170806634

IUPAC1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
SMILESCC1(C)OB(C(=Cc2ccc(C(=O)CCl)cc2)CN)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-5-7-13(8-6-12)15(21)10-19/h5-9H,10-11,20H2,1-4H3
InChIKeyJDPYETNKSPQDCC-UHFFFAOYSA-N
MW335.64 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone

1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone (PubChem CID 170806634) has the molecular formula C17H23BClNO3 and a molecular weight of 335.64 g/mol. Its IUPAC name is 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
PubChem CID170806634
Molecular FormulaC17H23BClNO3
Molecular Weight335.64 g/mol
Exact Mass335.15
IUPAC Name1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
SMILESCC1(C)OB(C(=Cc2ccc(C(=O)CCl)cc2)CN)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-5-7-13(8-6-12)15(21)10-19/h5-9H,10-11,20H2,1-4H3
InChIKeyJDPYETNKSPQDCC-UHFFFAOYSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 170807071
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806568
methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
CID 170807106
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170801808
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
CID 170806650
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
CID 170806587
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170806099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone?
The IUPAC name of 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone (CID 170806634) is 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone?
The canonical SMILES for 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone is CC1(C)OB(C(=Cc2ccc(C(=O)CCl)cc2)CN)OC1(C)C.
What is the InChIKey of 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone?
The InChIKey is JDPYETNKSPQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-5-7-13(8-6-12)15(21)10-19/h5-9H,10-11,20H2,1-4H3.
What are the key properties of 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone?
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone has a molecular weight of 335.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone is sourced from PubChem (CID 170806634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).