3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline

C14H23N3O3 — CID 80871824

IUPAC3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
SMILESCCCNc1cc(OCCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-6-15-12-9-13(17(18)19)11-14(10-12)20-8-5-7-16(2)3/h9-11,15H,4-8H2,1-3H3
InChIKeyLOTDKDIIUISDLS-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.75
Rot. Bonds9

About 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline

3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline (PubChem CID 80871824) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
PubChem CID80871824
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
SMILESCCCNc1cc(OCCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-6-15-12-9-13(17(18)19)11-14(10-12)20-8-5-7-16(2)3/h9-11,15H,4-8H2,1-3H3
InChIKeyLOTDKDIIUISDLS-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.75
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 3-[3-(dimethylamino)propoxy]-5-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

2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline (CID 80871824) is 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline is CCCNc1cc(OCCCN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline?
The InChIKey is LOTDKDIIUISDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-6-15-12-9-13(17(18)19)11-14(10-12)20-8-5-7-16(2)3/h9-11,15H,4-8H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline?
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline has a molecular weight of 281.36 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline is sourced from PubChem (CID 80871824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).