N,N-dibenzyl-2-(4-nitrophenyl)ethanamine

C22H22N2O2 — CID 11057117

IUPACN,N-dibenzyl-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O2/c25-24(26)22-13-11-19(12-14-22)15-16-23(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-14H,15-18H2
InChIKeyFHYTVPKOAIWCHX-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.84
Rot. Bonds8

About N,N-dibenzyl-2-(4-nitrophenyl)ethanamine

N,N-dibenzyl-2-(4-nitrophenyl)ethanamine (PubChem CID 11057117) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N,N-dibenzyl-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-(4-nitrophenyl)ethanamine
PubChem CID11057117
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC NameN,N-dibenzyl-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O2/c25-24(26)22-13-11-19(12-14-22)15-16-23(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-14H,15-18H2
InChIKeyFHYTVPKOAIWCHX-UHFFFAOYSA-N
XLogP4.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 52681109
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N,N-dibenzyl-2-(4-nitrophenyl)ethanamine (CID 11057117) is N,N-dibenzyl-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N,N-dibenzyl-2-(4-nitrophenyl)ethanamine is O=[N+]([O-])c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-2-(4-nitrophenyl)ethanamine?
The InChIKey is FHYTVPKOAIWCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-24(26)22-13-11-19(12-14-22)15-16-23(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-14H,15-18H2.
What are the key properties of N,N-dibenzyl-2-(4-nitrophenyl)ethanamine?
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine has a molecular weight of 346.43 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 11057117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).