N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine

C18H22N2O2 — CID 52681109

IUPACN-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1C
InChIInChI=1S/C18H22N2O2/c1-3-19(14-17-7-5-4-6-15(17)2)13-12-16-8-10-18(11-9-16)20(21)22/h4-11H,3,12-14H2,1-2H3
InChIKeyNJVZTEFEEKYYGH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.97
Rot. Bonds7

About N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine

N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 52681109) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID52681109
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1C
InChIInChI=1S/C18H22N2O2/c1-3-19(14-17-7-5-4-6-15(17)2)13-12-16-8-10-18(11-9-16)20(21)22/h4-11H,3,12-14H2,1-2H3
InChIKeyNJVZTEFEEKYYGH-UHFFFAOYSA-N
XLogP3.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.97
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'}

Analyze N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine 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-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
4-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 43458817
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine (CID 52681109) is N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine is CCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1C.
What is the InChIKey of N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is NJVZTEFEEKYYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-19(14-17-7-5-4-6-15(17)2)13-12-16-8-10-18(11-9-16)20(21)22/h4-11H,3,12-14H2,1-2H3.
What are the key properties of N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 298.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 52681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).