(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone

C19H20BrNO3 — CID 95034994

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H20BrNO3/c1-12-8-15(18(22)16(20)9-12)19(23)21-10-13(2)24-17(11-21)14-6-4-3-5-7-14/h3-9,13,17,22H,10-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyNYRDKZLNKMWJHV-DYVFJYSZSA-N
MW390.28 g/mol
LogP4.07
Rot. Bonds2

About (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone (PubChem CID 95034994) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
PubChem CID95034994
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H20BrNO3/c1-12-8-15(18(22)16(20)9-12)19(23)21-10-13(2)24-17(11-21)14-6-4-3-5-7-14/h3-9,13,17,22H,10-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyNYRDKZLNKMWJHV-DYVFJYSZSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone with MolForge

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Related Compounds

(2-bromo-4-fluorophenyl)-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 47914309
(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
4-[(2R,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 52528403
[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 97003375
[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 95583774
(2-methyl-6-phenylmorpholin-4-yl)-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 56819953
[2-(methylamino)quinolin-4-yl]-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95772487
(2-methyl-6-phenylmorpholin-4-yl)-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)methanone
CID 47914996
2-amino-2-(4-methylphenyl)-1-(2-methyl-6-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 120667864
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 47914211

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone (CID 95034994) is (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone?
The InChIKey is NYRDKZLNKMWJHV-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-12-8-15(18(22)16(20)9-12)19(23)21-10-13(2)24-17(11-21)14-6-4-3-5-7-14/h3-9,13,17,22H,10-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone has a molecular weight of 390.28 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone is sourced from PubChem (CID 95034994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).