N-methyl-3-(2-methylpentoxy)-5-nitroaniline

C13H20N2O3 — CID 103286343

IUPACN-methyl-3-(2-methylpentoxy)-5-nitroaniline
SMILESCCCC(C)COc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-5-10(2)9-18-13-7-11(14-3)6-12(8-13)15(16)17/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyLPGVFFFPWLFVFX-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds7

About N-methyl-3-(2-methylpentoxy)-5-nitroaniline

N-methyl-3-(2-methylpentoxy)-5-nitroaniline (PubChem CID 103286343) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-methyl-3-(2-methylpentoxy)-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(2-methylpentoxy)-5-nitroaniline
PubChem CID103286343
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-methyl-3-(2-methylpentoxy)-5-nitroaniline
SMILESCCCC(C)COc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-5-10(2)9-18-13-7-11(14-3)6-12(8-13)15(16)17/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyLPGVFFFPWLFVFX-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

N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
CID 80862243
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
CID 80867585
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
(3-nitro-5-pentan-2-yloxyphenyl)hydrazine
CID 102989748
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
CID 80732434
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylpentoxy)-5-nitroaniline?
The IUPAC name of N-methyl-3-(2-methylpentoxy)-5-nitroaniline (CID 103286343) is N-methyl-3-(2-methylpentoxy)-5-nitroaniline.
What is the SMILES notation for N-methyl-3-(2-methylpentoxy)-5-nitroaniline?
The canonical SMILES for N-methyl-3-(2-methylpentoxy)-5-nitroaniline is CCCC(C)COc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-(2-methylpentoxy)-5-nitroaniline?
The InChIKey is LPGVFFFPWLFVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-10(2)9-18-13-7-11(14-3)6-12(8-13)15(16)17/h6-8,10,14H,4-5,9H2,1-3H3.
What are the key properties of N-methyl-3-(2-methylpentoxy)-5-nitroaniline?
N-methyl-3-(2-methylpentoxy)-5-nitroaniline 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 N-methyl-3-(2-methylpentoxy)-5-nitroaniline is sourced from PubChem (CID 103286343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).