N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid

C20H29NO5 — CID 2961173

IUPACN-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid
SMILESCCCCNCC#CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO.C2H2O4/c1-5-6-11-19-12-7-8-13-20-18-14-16(4)9-10-17(18)15(2)3;3-1(4)2(5)6/h9-10,14-15,19H,5-6,11-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOLRUNLHXOZXNSG-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.05
Rot. Bonds7

About N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid

N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid (PubChem CID 2961173) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid
PubChem CID2961173
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid
SMILESCCCCNCC#CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO.C2H2O4/c1-5-6-11-19-12-7-8-13-20-18-14-16(4)9-10-17(18)15(2)3;3-1(4)2(5)6/h9-10,14-15,19H,5-6,11-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOLRUNLHXOZXNSG-UHFFFAOYSA-N
XLogP3.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-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-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid?
The IUPAC name of N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid (CID 2961173) is N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid.
What is the SMILES notation for N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid?
The canonical SMILES for N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid is CCCCNCC#CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid?
The InChIKey is OLRUNLHXOZXNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C2H2O4/c1-5-6-11-19-12-7-8-13-20-18-14-16(4)9-10-17(18)15(2)3;3-1(4)2(5)6/h9-10,14-15,19H,5-6,11-13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid?
N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid has a molecular weight of 363.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(5-methyl-2-propan-2-ylphenoxy)but-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2961173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).