N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline

C14H22N2O3 — CID 55044650

IUPACN-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1COCCCC(C)C
InChIInChI=1S/C14H22N2O3/c1-11(2)5-4-8-19-10-12-9-13(16(17)18)6-7-14(12)15-3/h6-7,9,11,15H,4-5,8,10H2,1-3H3
InChIKeyRJBODENHOSWNGK-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.59
Rot. Bonds8

About N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline

N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline (PubChem CID 55044650) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
PubChem CID55044650
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1COCCCC(C)C
InChIInChI=1S/C14H22N2O3/c1-11(2)5-4-8-19-10-12-9-13(16(17)18)6-7-14(12)15-3/h6-7,9,11,15H,4-5,8,10H2,1-3H3
InChIKeyRJBODENHOSWNGK-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.59
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-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
2-(butoxymethyl)-4-nitrophenol
CID 177163753
N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
CID 62208237
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline?
The IUPAC name of N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline (CID 55044650) is N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline.
What is the SMILES notation for N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline?
The canonical SMILES for N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1COCCCC(C)C.
What is the InChIKey of N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline?
The InChIKey is RJBODENHOSWNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(2)5-4-8-19-10-12-9-13(16(17)18)6-7-14(12)15-3/h6-7,9,11,15H,4-5,8,10H2,1-3H3.
What are the key properties of N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline?
N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline has a molecular weight of 266.34 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline is sourced from PubChem (CID 55044650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).