4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid

C15H18ClNO5 — CID 2961051

IUPAC4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid
SMILESCC(C)NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClNO.C2H2O4/c1-11(2)15-9-3-4-10-16-13-7-5-12(14)6-8-13;3-1(4)2(5)6/h5-8,11,15H,9-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFECXAFZKYOBCBN-UHFFFAOYSA-N
MW327.76 g/mol
LogP1.88
Rot. Bonds4

About 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid

4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid (PubChem CID 2961051) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid
PubChem CID2961051
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid
SMILESCC(C)NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClNO.C2H2O4/c1-11(2)15-9-3-4-10-16-13-7-5-12(14)6-8-13;3-1(4)2(5)6/h5-8,11,15H,9-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFECXAFZKYOBCBN-UHFFFAOYSA-N
XLogP1.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid?
The IUPAC name of 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid (CID 2961051) is 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid is CC(C)NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid?
The InChIKey is FECXAFZKYOBCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO.C2H2O4/c1-11(2)15-9-3-4-10-16-13-7-5-12(14)6-8-13;3-1(4)2(5)6/h5-8,11,15H,9-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid?
4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid has a molecular weight of 327.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-propan-2-ylbut-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2961051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).