3-(5-methyl-2-nitrophenoxy)propan-1-amine

C10H14N2O3 — CID 5276882

IUPAC3-(5-methyl-2-nitrophenoxy)propan-1-amine
SMILESCc1ccc([N+](=O)[O-])c(OCCCN)c1
InChIInChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3
InChIKeyNWOZERLSSAFYIR-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.63
Rot. Bonds5

About 3-(5-methyl-2-nitrophenoxy)propan-1-amine

3-(5-methyl-2-nitrophenoxy)propan-1-amine (PubChem CID 5276882) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenoxy)propan-1-amine
PubChem CID5276882
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(5-methyl-2-nitrophenoxy)propan-1-amine
SMILESCc1ccc([N+](=O)[O-])c(OCCCN)c1
InChIInChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3
InChIKeyNWOZERLSSAFYIR-UHFFFAOYSA-N
XLogP1.63
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenoxy)propan-1-amine?
The IUPAC name of 3-(5-methyl-2-nitrophenoxy)propan-1-amine (CID 5276882) is 3-(5-methyl-2-nitrophenoxy)propan-1-amine.
What is the SMILES notation for 3-(5-methyl-2-nitrophenoxy)propan-1-amine?
The canonical SMILES for 3-(5-methyl-2-nitrophenoxy)propan-1-amine is Cc1ccc([N+](=O)[O-])c(OCCCN)c1.
What is the InChIKey of 3-(5-methyl-2-nitrophenoxy)propan-1-amine?
The InChIKey is NWOZERLSSAFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3.
What are the key properties of 3-(5-methyl-2-nitrophenoxy)propan-1-amine?
3-(5-methyl-2-nitrophenoxy)propan-1-amine has a molecular weight of 210.23 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 5276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).