1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid

C15H22N2O8 — CID 2977877

IUPAC1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O4.C2H2O4/c1-10-4-5-12(15(17)18)13(8-10)19-7-3-6-14-9-11(2)16;3-1(4)2(5)6/h4-5,8,11,14,16H,3,6-7,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVQSDGGPLHHUAHI-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.80
Rot. Bonds8

About 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid

1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid (PubChem CID 2977877) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid
PubChem CID2977877
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O4.C2H2O4/c1-10-4-5-12(15(17)18)13(8-10)19-7-3-6-14-9-11(2)16;3-1(4)2(5)6/h4-5,8,11,14,16H,3,6-7,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVQSDGGPLHHUAHI-UHFFFAOYSA-N
XLogP0.80
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid?
The IUPAC name of 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid (CID 2977877) is 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid?
The canonical SMILES for 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid is Cc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid?
The InChIKey is VQSDGGPLHHUAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.C2H2O4/c1-10-4-5-12(15(17)18)13(8-10)19-7-3-6-14-9-11(2)16;3-1(4)2(5)6/h4-5,8,11,14,16H,3,6-7,9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid?
1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid has a molecular weight of 358.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-2-nitrophenoxy)propylamino]propan-2-ol;oxalic acid is sourced from PubChem (CID 2977877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).