[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C17H22N2O2 — CID 104959905

IUPAC[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15(5-4-8-18)16(9-12)17(20)19-10-13(2)21-14(3)11-19/h6-7,9,13-14H,8,10-11,18H2,1-3H3/t13-,14+
InChIKeyCWPKZKRAQOHXFF-OKILXGFUSA-N
MW286.38 g/mol
LogP1.55
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 104959905) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID104959905
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15(5-4-8-18)16(9-12)17(20)19-10-13(2)21-14(3)11-19/h6-7,9,13-14H,8,10-11,18H2,1-3H3/t13-,14+
InChIKeyCWPKZKRAQOHXFF-OKILXGFUSA-N
XLogP1.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 104959905) is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is Cc1ccc(C#CCN)c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is CWPKZKRAQOHXFF-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-6-7-15(5-4-8-18)16(9-12)17(20)19-10-13(2)21-14(3)11-19/h6-7,9,13-14H,8,10-11,18H2,1-3H3/t13-,14+.
What are the key properties of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 104959905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).