[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone

C16H19NO4 — CID 81207995

IUPAC[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
SMILESCc1c(C#CCO)cccc1C(=O)N1CCOC(CO)C1
InChIInChI=1S/C16H19NO4/c1-12-13(5-3-8-18)4-2-6-15(12)16(20)17-7-9-21-14(10-17)11-19/h2,4,6,14,18-19H,7-11H2,1H3
InChIKeyDGDHPJJPDMFTJW-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.17
Rot. Bonds2

About [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone

[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone (PubChem CID 81207995) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
PubChem CID81207995
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
SMILESCc1c(C#CCO)cccc1C(=O)N1CCOC(CO)C1
InChIInChI=1S/C16H19NO4/c1-12-13(5-3-8-18)4-2-6-15(12)16(20)17-7-9-21-14(10-17)11-19/h2,4,6,14,18-19H,7-11H2,1H3
InChIKeyDGDHPJJPDMFTJW-UHFFFAOYSA-N
XLogP0.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537001
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 115561124
(2,3-dihydroxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 114344564
(2-bromophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203060
(2,6-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207971
(2-amino-6-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206264
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
[2-(hydroxymethyl)morpholin-4-yl]-(1H-indol-7-yl)methanone
CID 81208687
[2-(hydroxymethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81208124
(1,5-dimethylpyrazol-4-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207907

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone (CID 81207995) is [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone is Cc1c(C#CCO)cccc1C(=O)N1CCOC(CO)C1.
What is the InChIKey of [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The InChIKey is DGDHPJJPDMFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-13(5-3-8-18)4-2-6-15(12)16(20)17-7-9-21-14(10-17)11-19/h2,4,6,14,18-19H,7-11H2,1H3.
What are the key properties of [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone has a molecular weight of 289.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone is sourced from PubChem (CID 81207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).