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

C16H25NO5 — CID 2935089

IUPACN,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
SMILESCc1cc(C)c(C)c(OCCCN(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H23NO.C2H2O4/c1-11-9-12(2)13(3)14(10-11)16-8-6-7-15(4)5;3-1(4)2(5)6/h9-10H,6-8H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyCJPVRCIUZLHLBB-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.10
Rot. Bonds5

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

N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid (PubChem CID 2935089) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
PubChem CID2935089
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC NameN,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid
SMILESCc1cc(C)c(C)c(OCCCN(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H23NO.C2H2O4/c1-11-9-12(2)13(3)14(10-11)16-8-6-7-15(4)5;3-1(4)2(5)6/h9-10H,6-8H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyCJPVRCIUZLHLBB-UHFFFAOYSA-N
XLogP2.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid (CID 2935089) is N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid is Cc1cc(C)c(C)c(OCCCN(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
The InChIKey is CJPVRCIUZLHLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C2H2O4/c1-11-9-12(2)13(3)14(10-11)16-8-6-7-15(4)5;3-1(4)2(5)6/h9-10H,6-8H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid?
N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid has a molecular weight of 311.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2,3,5-trimethylphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2935089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).