(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C13H17BrN2O3 — CID 81202851

IUPAC(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7,15H2,1H3
InChIKeyKQXSSKAAGWMUOB-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.25
Rot. Bonds2

About (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81202851) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81202851
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7,15H2,1H3
InChIKeyKQXSSKAAGWMUOB-UHFFFAOYSA-N
XLogP1.25
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 99606476
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
CID 81198524
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
(5-aminopyrazin-2-yl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 107376367
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205909
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 81202851) is (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CO)CN1C(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is KQXSSKAAGWMUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7,15H2,1H3.
What are the key properties of (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 329.19 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81202851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).