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

C14H18BrNO3 — CID 81208453

IUPAC(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C14H18BrNO3/c1-9-5-11(15)3-4-13(9)14(18)16-6-12(7-17)19-8-10(16)2/h3-5,10,12,17H,6-8H2,1-2H3
InChIKeyMXJAKEJWXIAQDH-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.98
Rot. Bonds2

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

(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81208453) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81208453
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C14H18BrNO3/c1-9-5-11(15)3-4-13(9)14(18)16-6-12(7-17)19-8-10(16)2/h3-5,10,12,17H,6-8H2,1-2H3
InChIKeyMXJAKEJWXIAQDH-UHFFFAOYSA-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

Analyze (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 81208453) is (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is Cc1cc(Br)ccc1C(=O)N1CC(CO)OCC1C.
What is the InChIKey of (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is MXJAKEJWXIAQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-5-11(15)3-4-13(9)14(18)16-6-12(7-17)19-8-10(16)2/h3-5,10,12,17H,6-8H2,1-2H3.
What are the key properties of (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(4-bromo-2-methylphenyl)-[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 (4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81208453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).