2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate

C23H24BCl2NO3 — CID 67073792

IUPAC2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate
SMILESCc1ccc(OB(OCCNCc2ccccc2)Oc2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H24BCl2NO3/c1-17-8-10-20(14-22(17)25)29-24(30-21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3
InChIKeyCZXWQIIUIYHASG-UHFFFAOYSA-N
MW444.17 g/mol
LogP5.86
Rot. Bonds10

About 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate

2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate (PubChem CID 67073792) has the molecular formula C23H24BCl2NO3 and a molecular weight of 444.17 g/mol. Its IUPAC name is 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate.

Molecular Properties

Compound Name2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate
PubChem CID67073792
Molecular FormulaC23H24BCl2NO3
Molecular Weight444.17 g/mol
Exact Mass443.12
IUPAC Name2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate
SMILESCc1ccc(OB(OCCNCc2ccccc2)Oc2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H24BCl2NO3/c1-17-8-10-20(14-22(17)25)29-24(30-21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3
InChIKeyCZXWQIIUIYHASG-UHFFFAOYSA-N
XLogP5.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.17
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 54807261
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate
CID 69420669
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
CID 39368491
N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810118
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
2-[2-(benzylamino)ethoxy]-N-ethylethanamine
CID 18338934

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate?
The IUPAC name of 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate (CID 67073792) is 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate.
What is the SMILES notation for 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate?
The canonical SMILES for 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate is Cc1ccc(OB(OCCNCc2ccccc2)Oc2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate?
The InChIKey is CZXWQIIUIYHASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BCl2NO3/c1-17-8-10-20(14-22(17)25)29-24(30-21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3.
What are the key properties of 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate?
2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate has a molecular weight of 444.17 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate is sourced from PubChem (CID 67073792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).