4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid

C15H18ClNO6 — CID 2961674

IUPAC4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid
SMILESCOCCNCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClNO2.C2H2O4/c1-16-11-9-15-8-2-3-10-17-13-6-4-12(14)5-7-13;3-1(4)2(5)6/h4-7,15H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyKUGFCLOEDACLPP-UHFFFAOYSA-N
MW343.76 g/mol
LogP1.11
Rot. Bonds6

About 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid

4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid (PubChem CID 2961674) has the molecular formula C15H18ClNO6 and a molecular weight of 343.76 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid
PubChem CID2961674
Molecular FormulaC15H18ClNO6
Molecular Weight343.76 g/mol
Exact Mass343.08
IUPAC Name4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid
SMILESCOCCNCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClNO2.C2H2O4/c1-16-11-9-15-8-2-3-10-17-13-6-4-12(14)5-7-13;3-1(4)2(5)6/h4-7,15H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyKUGFCLOEDACLPP-UHFFFAOYSA-N
XLogP1.11
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid?
The IUPAC name of 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid (CID 2961674) is 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid is COCCNCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid?
The InChIKey is KUGFCLOEDACLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.C2H2O4/c1-16-11-9-15-8-2-3-10-17-13-6-4-12(14)5-7-13;3-1(4)2(5)6/h4-7,15H,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid?
4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid has a molecular weight of 343.76 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2961674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).