2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C14H21BClNO2 — CID 59189593

IUPAC2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C14H21BClNO2/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)17(5)6/h7-9H,1-6H3
InChIKeyHPZUAZIJYPDIAW-UHFFFAOYSA-N
MW281.59 g/mol
LogP2.71
Rot. Bonds2

About 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 59189593) has the molecular formula C14H21BClNO2 and a molecular weight of 281.59 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID59189593
Molecular FormulaC14H21BClNO2
Molecular Weight281.59 g/mol
Exact Mass281.14
IUPAC Name2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C14H21BClNO2/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)17(5)6/h7-9H,1-6H3
InChIKeyHPZUAZIJYPDIAW-UHFFFAOYSA-N
XLogP2.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174258908
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
CID 86222902
CID 88941720
CID 88941720
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline
CID 135396475
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 59189593) is 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HPZUAZIJYPDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BClNO2/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)17(5)6/h7-9H,1-6H3.
What are the key properties of 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 281.59 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 59189593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).