4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline

C13H21N3O2 — CID 62182905

IUPAC4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
SMILESCCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-4-8-15(5-2)10-11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyPXZPAPIWUMWKCZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds7

About 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline

4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline (PubChem CID 62182905) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
PubChem CID62182905
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
SMILESCCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-4-8-15(5-2)10-11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyPXZPAPIWUMWKCZ-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188
2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62184589
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
2-ethoxy-N-ethyl-N-[(4-hydrazinyl-3-nitrophenyl)methyl]ethanamine
CID 63690351
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966
N,N-dimethyl-2-[methyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62183273
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline (CID 62182905) is 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline is CCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline?
The InChIKey is PXZPAPIWUMWKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-8-15(5-2)10-11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9,14H,4-5,8,10H2,1-3H3.
What are the key properties of 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline?
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline has a molecular weight of 251.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 62182905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).