2-[3-(diethylamino)propoxy]-5-nitroaniline

C13H21N3O3 — CID 39222496

IUPAC2-[3-(diethylamino)propoxy]-5-nitroaniline
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O3/c1-3-15(4-2)8-5-9-19-13-7-6-11(16(17)18)10-12(13)14/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeyFPXRXOMBMWPXFZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.29
Rot. Bonds8

About 2-[3-(diethylamino)propoxy]-5-nitroaniline

2-[3-(diethylamino)propoxy]-5-nitroaniline (PubChem CID 39222496) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[3-(diethylamino)propoxy]-5-nitroaniline.

Molecular Properties

Compound Name2-[3-(diethylamino)propoxy]-5-nitroaniline
PubChem CID39222496
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[3-(diethylamino)propoxy]-5-nitroaniline
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O3/c1-3-15(4-2)8-5-9-19-13-7-6-11(16(17)18)10-12(13)14/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeyFPXRXOMBMWPXFZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(diethylamino)propoxy]-5-nitroaniline 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-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
CID 82037838
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-4-nitroaniline
CID 62207174
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
CID 101077613
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propoxy]-5-nitroaniline?
The IUPAC name of 2-[3-(diethylamino)propoxy]-5-nitroaniline (CID 39222496) is 2-[3-(diethylamino)propoxy]-5-nitroaniline.
What is the SMILES notation for 2-[3-(diethylamino)propoxy]-5-nitroaniline?
The canonical SMILES for 2-[3-(diethylamino)propoxy]-5-nitroaniline is CCN(CC)CCCOc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-[3-(diethylamino)propoxy]-5-nitroaniline?
The InChIKey is FPXRXOMBMWPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-15(4-2)8-5-9-19-13-7-6-11(16(17)18)10-12(13)14/h6-7,10H,3-5,8-9,14H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)propoxy]-5-nitroaniline?
2-[3-(diethylamino)propoxy]-5-nitroaniline has a molecular weight of 267.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propoxy]-5-nitroaniline is sourced from PubChem (CID 39222496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).