3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine

C23H24BNO2 — CID 11792643

IUPAC3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine
SMILESc1ccc(CN(CCCB2Oc3ccccc3O2)Cc2ccccc2)cc1
InChIInChI=1S/C23H24BNO2/c1-3-10-20(11-4-1)18-25(19-21-12-5-2-6-13-21)17-9-16-24-26-22-14-7-8-15-23(22)27-24/h1-8,10-15H,9,16-19H2
InChIKeyXEJCZCIMEOEWFY-UHFFFAOYSA-N
MW357.26 g/mol
LogP5.04
Rot. Bonds8

About 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine

3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine (PubChem CID 11792643) has the molecular formula C23H24BNO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine
PubChem CID11792643
Molecular FormulaC23H24BNO2
Molecular Weight357.26 g/mol
Exact Mass357.19
IUPAC Name3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine
SMILESc1ccc(CN(CCCB2Oc3ccccc3O2)Cc2ccccc2)cc1
InChIInChI=1S/C23H24BNO2/c1-3-10-20(11-4-1)18-25(19-21-12-5-2-6-13-21)17-9-16-24-26-22-14-7-8-15-23(22)27-24/h1-8,10-15H,9,16-19H2
InChIKeyXEJCZCIMEOEWFY-UHFFFAOYSA-N
XLogP5.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 55.04
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

N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N,N-dibenzyldodecan-1-amine
CID 11508874
3-(dibenzylamino)propane-1-sulfinic acid
CID 58794610
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine
CID 68796747
N,N-dibenzyl-3-propan-2-yloxypropan-1-amine
CID 112820656
N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
CID 102304693
N,N-dibenzylpropan-1-amine
CID 10840212
N,N-dibenzyl-3-[ethenyl(dimethyl)silyl]propan-1-amine
CID 68781079
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine?
The IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine (CID 11792643) is 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine.
What is the SMILES notation for 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine?
The canonical SMILES for 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine is c1ccc(CN(CCCB2Oc3ccccc3O2)Cc2ccccc2)cc1.
What is the InChIKey of 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine?
The InChIKey is XEJCZCIMEOEWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO2/c1-3-10-20(11-4-1)18-25(19-21-12-5-2-6-13-21)17-9-16-24-26-22-14-7-8-15-23(22)27-24/h1-8,10-15H,9,16-19H2.
What are the key properties of 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine?
3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine has a molecular weight of 357.26 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine is sourced from PubChem (CID 11792643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).