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

C15H25N3O3 — CID 81063031

IUPACN-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
SMILESCCNc1ccc(CN(C)CCOC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-14-7-6-13(10-15(14)18(19)20)11-17(4)8-9-21-12(2)3/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyYSUZLGVALCHADK-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.88
Rot. Bonds9

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

N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline (PubChem CID 81063031) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
PubChem CID81063031
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
SMILESCCNc1ccc(CN(C)CCOC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-14-7-6-13(10-15(14)18(19)20)11-17(4)8-9-21-12(2)3/h6-7,10,12,16H,5,8-9,11H2,1-4H3
InChIKeyYSUZLGVALCHADK-UHFFFAOYSA-N
XLogP2.88
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754591
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183109
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline (CID 81063031) is N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline is CCNc1ccc(CN(C)CCOC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline?
The InChIKey is YSUZLGVALCHADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-16-14-7-6-13(10-15(14)18(19)20)11-17(4)8-9-21-12(2)3/h6-7,10,12,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline?
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline has a molecular weight of 295.38 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline is sourced from PubChem (CID 81063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).