3-hexoxy-N-methyl-2-nitroaniline

C13H20N2O3 — CID 80860852

IUPAC3-hexoxy-N-methyl-2-nitroaniline
SMILESCCCCCCOc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-10-18-12-9-7-8-11(14-2)13(12)15(16)17/h7-9,14H,3-6,10H2,1-2H3
InChIKeyFULNUXYOJIDDQZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.60
Rot. Bonds8

About 3-hexoxy-N-methyl-2-nitroaniline

3-hexoxy-N-methyl-2-nitroaniline (PubChem CID 80860852) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-hexoxy-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-hexoxy-N-methyl-2-nitroaniline
PubChem CID80860852
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-hexoxy-N-methyl-2-nitroaniline
SMILESCCCCCCOc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-10-18-12-9-7-8-11(14-2)13(12)15(16)17/h7-9,14H,3-6,10H2,1-2H3
InChIKeyFULNUXYOJIDDQZ-UHFFFAOYSA-N
XLogP3.60
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexoxy-N-methyl-2-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

N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
2-nitro-1,3-dioctoxybenzene
CID 537243
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
CID 80873067
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215147
3-decoxy-2-nitropyridine
CID 152620226
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline
CID 103491567
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-N-methyl-2-nitroaniline?
The IUPAC name of 3-hexoxy-N-methyl-2-nitroaniline (CID 80860852) is 3-hexoxy-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-hexoxy-N-methyl-2-nitroaniline?
The canonical SMILES for 3-hexoxy-N-methyl-2-nitroaniline is CCCCCCOc1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-hexoxy-N-methyl-2-nitroaniline?
The InChIKey is FULNUXYOJIDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-5-6-10-18-12-9-7-8-11(14-2)13(12)15(16)17/h7-9,14H,3-6,10H2,1-2H3.
What are the key properties of 3-hexoxy-N-methyl-2-nitroaniline?
3-hexoxy-N-methyl-2-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-N-methyl-2-nitroaniline is sourced from PubChem (CID 80860852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).