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

C17H26BCl2NO2 — CID 89407290

IUPACN,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BCl2NO2/c1-13-12-14(21(10-8-19)11-9-20)6-7-15(13)18-22-16(2,3)17(4,5)23-18/h6-7,12H,8-11H2,1-5H3
InChIKeyQDKWDOKSNTUPLW-UHFFFAOYSA-N
MW358.12 g/mol
LogP3.58
Rot. Bonds6

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

N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 89407290) has the molecular formula C17H26BCl2NO2 and a molecular weight of 358.12 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID89407290
Molecular FormulaC17H26BCl2NO2
Molecular Weight358.12 g/mol
Exact Mass357.14
IUPAC NameN,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BCl2NO2/c1-13-12-14(21(10-8-19)11-9-20)6-7-15(13)18-22-16(2,3)17(4,5)23-18/h6-7,12H,8-11H2,1-5H3
InChIKeyQDKWDOKSNTUPLW-UHFFFAOYSA-N
XLogP3.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.58
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)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 89407290) is N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is QDKWDOKSNTUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BCl2NO2/c1-13-12-14(21(10-8-19)11-9-20)6-7-15(13)18-22-16(2,3)17(4,5)23-18/h6-7,12H,8-11H2,1-5H3.
What are the key properties of N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N,N-bis(2-chloroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 358.12 g/mol, XLogP of 3.58, 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)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 89407290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).