N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide

C16H20N2O2 — CID 107578525

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)C2CCOCC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-9-13(3-2-6-17)11-15(10-12)18-16(19)14-4-7-20-8-5-14/h9-11,14H,4-8,17H2,1H3,(H,18,19)
InChIKeyFEIBAFJEQAMJDP-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.67
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide (PubChem CID 107578525) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
PubChem CID107578525
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)C2CCOCC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-9-13(3-2-6-17)11-15(10-12)18-16(19)14-4-7-20-8-5-14/h9-11,14H,4-8,17H2,1H3,(H,18,19)
InChIKeyFEIBAFJEQAMJDP-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide (CID 107578525) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide is Cc1cc(C#CCN)cc(NC(=O)C2CCOCC2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide?
The InChIKey is FEIBAFJEQAMJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-9-13(3-2-6-17)11-15(10-12)18-16(19)14-4-7-20-8-5-14/h9-11,14H,4-8,17H2,1H3,(H,18,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 107578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).