N-(4-methoxybutyl)-2-methyl-5-nitroaniline

C12H18N2O3 — CID 55091211

IUPACN-(4-methoxybutyl)-2-methyl-5-nitroaniline
SMILESCOCCCCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O3/c1-10-5-6-11(14(15)16)9-12(10)13-7-3-4-8-17-2/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOEYINRURWXRZDQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.74
Rot. Bonds7

About N-(4-methoxybutyl)-2-methyl-5-nitroaniline

N-(4-methoxybutyl)-2-methyl-5-nitroaniline (PubChem CID 55091211) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(4-methoxybutyl)-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(4-methoxybutyl)-2-methyl-5-nitroaniline
PubChem CID55091211
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-(4-methoxybutyl)-2-methyl-5-nitroaniline
SMILESCOCCCCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O3/c1-10-5-6-11(14(15)16)9-12(10)13-7-3-4-8-17-2/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOEYINRURWXRZDQ-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.74
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'}

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Related Compounds

N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-2-methyl-5-nitroaniline?
The IUPAC name of N-(4-methoxybutyl)-2-methyl-5-nitroaniline (CID 55091211) is N-(4-methoxybutyl)-2-methyl-5-nitroaniline.
What is the SMILES notation for N-(4-methoxybutyl)-2-methyl-5-nitroaniline?
The canonical SMILES for N-(4-methoxybutyl)-2-methyl-5-nitroaniline is COCCCCNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(4-methoxybutyl)-2-methyl-5-nitroaniline?
The InChIKey is OEYINRURWXRZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10-5-6-11(14(15)16)9-12(10)13-7-3-4-8-17-2/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-(4-methoxybutyl)-2-methyl-5-nitroaniline?
N-(4-methoxybutyl)-2-methyl-5-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-2-methyl-5-nitroaniline is sourced from PubChem (CID 55091211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).