(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C14H18BrNO3 — CID 99606476

IUPAC(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2C[C@@H](CO)OC[C@@H]2C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-3-11(5-12(15)4-9)14(18)16-6-13(7-17)19-8-10(16)2/h3-5,10,13,17H,6-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyXBAAVLFZJJJFML-GWCFXTLKSA-N
MW328.21 g/mol
LogP1.98
Rot. Bonds2

About (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 99606476) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID99606476
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2C[C@@H](CO)OC[C@@H]2C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-3-11(5-12(15)4-9)14(18)16-6-13(7-17)19-8-10(16)2/h3-5,10,13,17H,6-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyXBAAVLFZJJJFML-GWCFXTLKSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
(3-bromo-5-methylphenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 104851930
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
CID 81211638
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
(3,5-dichloro-4-methoxyphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208657
(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832498
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 81203700
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 99606476) is (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is Cc1cc(Br)cc(C(=O)N2C[C@@H](CO)OC[C@@H]2C)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is XBAAVLFZJJJFML-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-3-11(5-12(15)4-9)14(18)16-6-13(7-17)19-8-10(16)2/h3-5,10,13,17H,6-8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 328.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 99606476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).