(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

C13H16BrNO3 — CID 103855429

IUPAC(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOC(CO)C2)c1Br
InChIInChI=1S/C13H16BrNO3/c1-9-3-2-4-11(12(9)14)13(17)15-5-6-18-10(7-15)8-16/h2-4,10,16H,5-8H2,1H3
InChIKeyYMJKYBPRADCRLD-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.59
Rot. Bonds2

About (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 103855429) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID103855429
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOC(CO)C2)c1Br
InChIInChI=1S/C13H16BrNO3/c1-9-3-2-4-11(12(9)14)13(17)15-5-6-18-10(7-15)8-16/h2-4,10,16H,5-8H2,1H3
InChIKeyYMJKYBPRADCRLD-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)morpholin-4-yl]-(2-bromo-3-methylphenyl)methanone
CID 107983238
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
(2-bromophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203060
(2,3-dihydroxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 114344564
(2-bromo-3-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130965206
(2-amino-6-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206264
[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 81207995
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192
[2-(hydroxymethyl)morpholin-4-yl]-(1H-indol-7-yl)methanone
CID 81208687
[2-(hydroxymethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81208124

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (CID 103855429) is (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is Cc1cccc(C(=O)N2CCOC(CO)C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is YMJKYBPRADCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-3-2-4-11(12(9)14)13(17)15-5-6-18-10(7-15)8-16/h2-4,10,16H,5-8H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 314.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 103855429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).