4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid

C17H26ClNO5 — CID 2949054

IUPAC4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H24ClNO.C2H2O4/c1-15(2,3)12-7-8-14(13(16)11-12)18-10-6-5-9-17-4;3-1(4)2(5)6/h7-8,11,17H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyYRNGBDZEMMQNNX-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.17
Rot. Bonds6

About 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid

4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid (PubChem CID 2949054) has the molecular formula C17H26ClNO5 and a molecular weight of 359.85 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid
PubChem CID2949054
Molecular FormulaC17H26ClNO5
Molecular Weight359.85 g/mol
Exact Mass359.15
IUPAC Name4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H24ClNO.C2H2O4/c1-15(2,3)12-7-8-14(13(16)11-12)18-10-6-5-9-17-4;3-1(4)2(5)6/h7-8,11,17H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyYRNGBDZEMMQNNX-UHFFFAOYSA-N
XLogP3.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.17
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 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-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 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid (CID 2949054) is 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid is CNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid?
The InChIKey is YRNGBDZEMMQNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO.C2H2O4/c1-15(2,3)12-7-8-14(13(16)11-12)18-10-6-5-9-17-4;3-1(4)2(5)6/h7-8,11,17H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid?
4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid has a molecular weight of 359.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-chlorophenoxy)-N-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2949054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).