4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid

C19H27NO6 — CID 2944150

IUPAC4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid
SMILESCCCN(CC#CCOc1ccc(OC)cc1)CCC.O=C(O)C(=O)O
InChIInChI=1S/C17H25NO2.C2H2O4/c1-4-12-18(13-5-2)14-6-7-15-20-17-10-8-16(19-3)9-11-17;3-1(4)2(5)6/h8-11H,4-5,12-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXGEVCVUUIAPZMF-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.36
Rot. Bonds8

About 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid

4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid (PubChem CID 2944150) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid
PubChem CID2944150
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid
SMILESCCCN(CC#CCOc1ccc(OC)cc1)CCC.O=C(O)C(=O)O
InChIInChI=1S/C17H25NO2.C2H2O4/c1-4-12-18(13-5-2)14-6-7-15-20-17-10-8-16(19-3)9-11-17;3-1(4)2(5)6/h8-11H,4-5,12-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXGEVCVUUIAPZMF-UHFFFAOYSA-N
XLogP2.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid?
The IUPAC name of 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid (CID 2944150) is 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid?
The canonical SMILES for 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid is CCCN(CC#CCOc1ccc(OC)cc1)CCC.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid?
The InChIKey is XGEVCVUUIAPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C2H2O4/c1-4-12-18(13-5-2)14-6-7-15-20-17-10-8-16(19-3)9-11-17;3-1(4)2(5)6/h8-11H,4-5,12-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid?
4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid has a molecular weight of 365.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-N,N-dipropylbut-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2944150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).