3-(2-methylpropoxy)-2-nitro-N-propylaniline

C13H20N2O3 — CID 80859764

IUPAC3-(2-methylpropoxy)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(OCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-8-14-11-6-5-7-12(13(11)15(16)17)18-9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyHFIFXXBWJBMDAH-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds7

About 3-(2-methylpropoxy)-2-nitro-N-propylaniline

3-(2-methylpropoxy)-2-nitro-N-propylaniline (PubChem CID 80859764) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(2-methylpropoxy)-2-nitro-N-propylaniline
PubChem CID80859764
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(2-methylpropoxy)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(OCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-8-14-11-6-5-7-12(13(11)15(16)17)18-9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyHFIFXXBWJBMDAH-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-2-nitro-N-propylaniline?
The IUPAC name of 3-(2-methylpropoxy)-2-nitro-N-propylaniline (CID 80859764) is 3-(2-methylpropoxy)-2-nitro-N-propylaniline.
What is the SMILES notation for 3-(2-methylpropoxy)-2-nitro-N-propylaniline?
The canonical SMILES for 3-(2-methylpropoxy)-2-nitro-N-propylaniline is CCCNc1cccc(OCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylpropoxy)-2-nitro-N-propylaniline?
The InChIKey is HFIFXXBWJBMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-8-14-11-6-5-7-12(13(11)15(16)17)18-9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3.
What are the key properties of 3-(2-methylpropoxy)-2-nitro-N-propylaniline?
3-(2-methylpropoxy)-2-nitro-N-propylaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-2-nitro-N-propylaniline is sourced from PubChem (CID 80859764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).