5-methoxy-N-(5-methylhexyl)-2-nitroaniline

C14H22N2O3 — CID 115326188

IUPAC5-methoxy-N-(5-methylhexyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCC(C)C)c1
InChIInChI=1S/C14H22N2O3/c1-11(2)6-4-5-9-15-13-10-12(19-3)7-8-14(13)16(17)18/h7-8,10-11,15H,4-6,9H2,1-3H3
InChIKeyPAMGZYLURRATMZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.84
Rot. Bonds8

About 5-methoxy-N-(5-methylhexyl)-2-nitroaniline

5-methoxy-N-(5-methylhexyl)-2-nitroaniline (PubChem CID 115326188) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-methoxy-N-(5-methylhexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-(5-methylhexyl)-2-nitroaniline
PubChem CID115326188
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name5-methoxy-N-(5-methylhexyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCC(C)C)c1
InChIInChI=1S/C14H22N2O3/c1-11(2)6-4-5-9-15-13-10-12(19-3)7-8-14(13)16(17)18/h7-8,10-11,15H,4-6,9H2,1-3H3
InChIKeyPAMGZYLURRATMZ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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

5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(5-methylhexyl)-2-nitroaniline?
The IUPAC name of 5-methoxy-N-(5-methylhexyl)-2-nitroaniline (CID 115326188) is 5-methoxy-N-(5-methylhexyl)-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-(5-methylhexyl)-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-(5-methylhexyl)-2-nitroaniline is COc1ccc([N+](=O)[O-])c(NCCCCC(C)C)c1.
What is the InChIKey of 5-methoxy-N-(5-methylhexyl)-2-nitroaniline?
The InChIKey is PAMGZYLURRATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(2)6-4-5-9-15-13-10-12(19-3)7-8-14(13)16(17)18/h7-8,10-11,15H,4-6,9H2,1-3H3.
What are the key properties of 5-methoxy-N-(5-methylhexyl)-2-nitroaniline?
5-methoxy-N-(5-methylhexyl)-2-nitroaniline has a molecular weight of 266.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(5-methylhexyl)-2-nitroaniline is sourced from PubChem (CID 115326188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).