N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid

C15H23NO5 — CID 2949342

IUPACN-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
SMILESCNCCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO.C2H2O4/c1-10-8-11(2)12(3)13(9-10)15-7-5-6-14-4;3-1(4)2(5)6/h8-9,14H,5-7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCPIISYNSHPFAKQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.76
Rot. Bonds5

About N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid

N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid (PubChem CID 2949342) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
PubChem CID2949342
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC NameN-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
SMILESCNCCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO.C2H2O4/c1-10-8-11(2)12(3)13(9-10)15-7-5-6-14-4;3-1(4)2(5)6/h8-9,14H,5-7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCPIISYNSHPFAKQ-UHFFFAOYSA-N
XLogP1.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid (CID 2949342) is N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid is CNCCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The InChIKey is CPIISYNSHPFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C2H2O4/c1-10-8-11(2)12(3)13(9-10)15-7-5-6-14-4;3-1(4)2(5)6/h8-9,14H,5-7H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid has a molecular weight of 297.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2949342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).