2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline

C15H24N2O3 — CID 102985036

IUPAC2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
SMILESCCCNc1cc(COC(C)CCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-6-12(3)20-11-13-7-8-15(17(18)19)14(10-13)16-9-5-2/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyLFPXQFLWPMOZLC-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.12
Rot. Bonds9

About 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline

2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline (PubChem CID 102985036) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline.

Molecular Properties

Compound Name2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
PubChem CID102985036
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
SMILESCCCNc1cc(COC(C)CCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-6-12(3)20-11-13-7-8-15(17(18)19)14(10-13)16-9-5-2/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyLFPXQFLWPMOZLC-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline?
The IUPAC name of 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline (CID 102985036) is 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline.
What is the SMILES notation for 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline?
The canonical SMILES for 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline is CCCNc1cc(COC(C)CCC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline?
The InChIKey is LFPXQFLWPMOZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-6-12(3)20-11-13-7-8-15(17(18)19)14(10-13)16-9-5-2/h7-8,10,12,16H,4-6,9,11H2,1-3H3.
What are the key properties of 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline?
2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline has a molecular weight of 280.37 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline is sourced from PubChem (CID 102985036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).