N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine

C23H22N2O4 — CID 16595049

IUPACN-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
SMILESO=[N+]([O-])c1cc(CNC(Cc2ccccc2)c2ccccc2)c2c(c1)COCO2
InChIInChI=1S/C23H22N2O4/c26-25(27)21-12-19(23-20(13-21)15-28-16-29-23)14-24-22(18-9-5-2-6-10-18)11-17-7-3-1-4-8-17/h1-10,12-13,22,24H,11,14-16H2
InChIKeyBVMAYOJLVIJQLU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.53
Rot. Bonds7

About N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine

N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine (PubChem CID 16595049) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine.

Molecular Properties

Compound NameN-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
PubChem CID16595049
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
SMILESO=[N+]([O-])c1cc(CNC(Cc2ccccc2)c2ccccc2)c2c(c1)COCO2
InChIInChI=1S/C23H22N2O4/c26-25(27)21-12-19(23-20(13-21)15-28-16-29-23)14-24-22(18-9-5-2-6-10-18)11-17-7-3-1-4-8-17/h1-10,12-13,22,24H,11,14-16H2
InChIKeyBVMAYOJLVIJQLU-UHFFFAOYSA-N
XLogP4.53
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
CID 46677462
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 18774797
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 2667138
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine?
The IUPAC name of N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine (CID 16595049) is N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine.
What is the SMILES notation for N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine?
The canonical SMILES for N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine is O=[N+]([O-])c1cc(CNC(Cc2ccccc2)c2ccccc2)c2c(c1)COCO2.
What is the InChIKey of N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine?
The InChIKey is BVMAYOJLVIJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-25(27)21-12-19(23-20(13-21)15-28-16-29-23)14-24-22(18-9-5-2-6-10-18)11-17-7-3-1-4-8-17/h1-10,12-13,22,24H,11,14-16H2.
What are the key properties of N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine?
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine has a molecular weight of 390.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine is sourced from PubChem (CID 16595049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).