N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid

C17H23NO6 — CID 2943846

IUPACN-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid
SMILESCOc1ccc(OCC#CCNC(C)(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C2H2O4/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14;3-1(4)2(5)6/h7-10,16H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVIGWYWXTBYVWIS-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.62
Rot. Bonds4

About N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid

N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid (PubChem CID 2943846) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound NameN-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid
PubChem CID2943846
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC NameN-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid
SMILESCOc1ccc(OCC#CCNC(C)(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C2H2O4/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14;3-1(4)2(5)6/h7-10,16H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVIGWYWXTBYVWIS-UHFFFAOYSA-N
XLogP1.62
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid?
The IUPAC name of N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid (CID 2943846) is N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid.
What is the SMILES notation for N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid?
The canonical SMILES for N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid is COc1ccc(OCC#CCNC(C)(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid?
The InChIKey is VIGWYWXTBYVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2H2O4/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14;3-1(4)2(5)6/h7-10,16H,11-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid?
N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid has a molecular weight of 337.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-methoxyphenoxy)but-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2943846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).