4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline

C15H25N3O3 — CID 63008996

IUPAC4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN(C)CCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-8-16-14-7-6-13(11-15(14)18(19)20)12-17(2)9-5-10-21-3/h6-7,11,16H,4-5,8-10,12H2,1-3H3
InChIKeyXTWUDEOYEWSDHM-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.88
Rot. Bonds10

About 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline

4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline (PubChem CID 63008996) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
PubChem CID63008996
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN(C)CCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-8-16-14-7-6-13(11-15(14)18(19)20)12-17(2)9-5-10-21-3/h6-7,11,16H,4-5,8-10,12H2,1-3H3
InChIKeyXTWUDEOYEWSDHM-UHFFFAOYSA-N
XLogP2.88
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline 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

4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
CID 81063031
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183109
N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 55126771
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55130087
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The IUPAC name of 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline (CID 63008996) is 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The canonical SMILES for 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline is CCCNc1ccc(CN(C)CCCOC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The InChIKey is XTWUDEOYEWSDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-8-16-14-7-6-13(11-15(14)18(19)20)12-17(2)9-5-10-21-3/h6-7,11,16H,4-5,8-10,12H2,1-3H3.
What are the key properties of 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline has a molecular weight of 295.38 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 63008996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).