4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline

C18H23N3O3 — CID 4789406

IUPAC4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(CCNCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23N3O3/c1-20(2)17-9-6-15(12-18(17)21(22)23)13-19-11-10-14-4-7-16(24-3)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyZDJASAZOZCQUEW-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds8

About 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline

4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline (PubChem CID 4789406) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
PubChem CID4789406
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(CCNCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23N3O3/c1-20(2)17-9-6-15(12-18(17)21(22)23)13-19-11-10-14-4-7-16(24-3)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyZDJASAZOZCQUEW-UHFFFAOYSA-N
XLogP3.00
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
2-methoxy-4-[[(4-methoxyphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 84754579
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline (CID 4789406) is 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline is COc1ccc(CCNCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline?
The InChIKey is ZDJASAZOZCQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20(2)17-9-6-15(12-18(17)21(22)23)13-19-11-10-14-4-7-16(24-3)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3.
What are the key properties of 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline?
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline has a molecular weight of 329.40 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 4789406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).