N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H24BCl2NO2 — CID 71607728

IUPACN,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N(CCCl)CCCl)cc2)OC1(C)C
InChIInChI=1S/C16H24BCl2NO2/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20(11-9-18)12-10-19/h5-8H,9-12H2,1-4H3
InChIKeyAENKUMDOUJATFT-UHFFFAOYSA-N
MW344.09 g/mol
LogP3.27
Rot. Bonds6

About N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 71607728) has the molecular formula C16H24BCl2NO2 and a molecular weight of 344.09 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID71607728
Molecular FormulaC16H24BCl2NO2
Molecular Weight344.09 g/mol
Exact Mass343.13
IUPAC NameN,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N(CCCl)CCCl)cc2)OC1(C)C
InChIInChI=1S/C16H24BCl2NO2/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20(11-9-18)12-10-19/h5-8H,9-12H2,1-4H3
InChIKeyAENKUMDOUJATFT-UHFFFAOYSA-N
XLogP3.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 71607728) is N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N(CCCl)CCCl)cc2)OC1(C)C.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is AENKUMDOUJATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BCl2NO2/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20(11-9-18)12-10-19/h5-8H,9-12H2,1-4H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 344.09 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 71607728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).