N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol

C28H26N4O7 — CID 44888021

IUPACN,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N.C6H3N3O7/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H,16-19H2;1-2,10H
InChIKeyAKBAKVJBURBLAJ-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.05
Rot. Bonds10

About N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol

N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol (PubChem CID 44888021) has the molecular formula C28H26N4O7 and a molecular weight of 530.54 g/mol. Its IUPAC name is N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
PubChem CID44888021
Molecular FormulaC28H26N4O7
Molecular Weight530.54 g/mol
Exact Mass530.18
IUPAC NameN,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N.C6H3N3O7/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H,16-19H2;1-2,10H
InChIKeyAKBAKVJBURBLAJ-UHFFFAOYSA-N
XLogP6.05
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
CID 71389972
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711
benzyl(diethyl)sulfanium;2,4,6-trinitrophenol
CID 154879280
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol?
The IUPAC name of N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol (CID 44888021) is N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol?
The canonical SMILES for N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol?
The InChIKey is AKBAKVJBURBLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N.C6H3N3O7/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H,16-19H2;1-2,10H.
What are the key properties of N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol?
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol has a molecular weight of 530.54 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol is sourced from PubChem (CID 44888021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).