N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid

C15H23NO5 — CID 2936164

IUPACN-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1ccccc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO.C2H2O4/c1-4-12(3)14-9-10-15-13-8-6-5-7-11(13)2;3-1(4)2(5)6/h5-8,12,14H,4,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVHFZTJUAHHMLNF-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.92
Rot. Bonds6

About N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid

N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid (PubChem CID 2936164) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid
PubChem CID2936164
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC NameN-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1ccccc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO.C2H2O4/c1-4-12(3)14-9-10-15-13-8-6-5-7-11(13)2;3-1(4)2(5)6/h5-8,12,14H,4,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVHFZTJUAHHMLNF-UHFFFAOYSA-N
XLogP1.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.92
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'}

Analyze N-[2-(2-methylphenoxy)ethyl]butan-2-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-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid (CID 2936164) is N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOc1ccccc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid?
The InChIKey is VHFZTJUAHHMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C2H2O4/c1-4-12(3)14-9-10-15-13-8-6-5-7-11(13)2;3-1(4)2(5)6/h5-8,12,14H,4,9-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid?
N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid has a molecular weight of 297.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)ethyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).