[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone

C15H17NO3 — CID 18404856

IUPAC[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(C#CCO)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C15H17NO3/c1-12-11-13(3-2-8-17)4-5-14(12)15(18)16-6-9-19-10-7-16/h4-5,11,17H,6-10H2,1H3
InChIKeySIFBITVLEXJDOP-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.81
Rot. Bonds1

About [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone

[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 18404856) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
PubChem CID18404856
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(C#CCO)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C15H17NO3/c1-12-11-13(3-2-8-17)4-5-14(12)15(18)16-6-9-19-10-7-16/h4-5,11,17H,6-10H2,1H3
InChIKeySIFBITVLEXJDOP-UHFFFAOYSA-N
XLogP0.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83023821
(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 87085173
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone
CID 65311233
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone (CID 18404856) is [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone is Cc1cc(C#CCO)ccc1C(=O)N1CCOCC1.
What is the InChIKey of [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is SIFBITVLEXJDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-12-11-13(3-2-8-17)4-5-14(12)15(18)16-6-9-19-10-7-16/h4-5,11,17H,6-10H2,1H3.
What are the key properties of [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 259.31 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 18404856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).