(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone

C14H17BrClNO2 — CID 114024064

IUPAC(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CC(CCl)OCC2C)c1Br
InChIInChI=1S/C14H17BrClNO2/c1-9-4-3-5-12(13(9)15)14(18)17-7-11(6-16)19-8-10(17)2/h3-5,10-11H,6-8H2,1-2H3
InChIKeyFTPDXRQIEYJWOK-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.23
Rot. Bonds2

About (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone

(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 114024064) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID114024064
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CC(CCl)OCC2C)c1Br
InChIInChI=1S/C14H17BrClNO2/c1-9-4-3-5-12(13(9)15)14(18)17-7-11(6-16)19-8-10(17)2/h3-5,10-11H,6-8H2,1-2H3
InChIKeyFTPDXRQIEYJWOK-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone (CID 114024064) is (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone is Cc1cccc(C(=O)N2CC(CCl)OCC2C)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is FTPDXRQIEYJWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-9-4-3-5-12(13(9)15)14(18)17-7-11(6-16)19-8-10(17)2/h3-5,10-11H,6-8H2,1-2H3.
What are the key properties of (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 346.65 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 114024064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).