(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine

C12H16BrNO2 — CID 175067337

IUPAC(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine
SMILESCOc1ccc(Br)cc1N1CCOC[C@@H]1C
InChIInChI=1S/C12H16BrNO2/c1-9-8-16-6-5-14(9)11-7-10(13)3-4-12(11)15-2/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyRURJLQHIRMVXNI-VIFPVBQESA-N
MW286.17 g/mol
LogP2.68
Rot. Bonds2

About (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine

(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine (PubChem CID 175067337) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine
PubChem CID175067337
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine
SMILESCOc1ccc(Br)cc1N1CCOC[C@@H]1C
InChIInChI=1S/C12H16BrNO2/c1-9-8-16-6-5-14(9)11-7-10(13)3-4-12(11)15-2/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyRURJLQHIRMVXNI-VIFPVBQESA-N
XLogP2.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588
1-[4-bromo-2-(3-methylmorpholin-4-yl)phenyl]propan-2-amine
CID 55236797
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 114892403
(3S)-4-(6-bromoquinolin-2-yl)-3-methylmorpholine
CID 134287285
(3R)-4-(5-bromo-2-ethoxy-3-pyridinyl)-3-methylmorpholine
CID 90456850
[4-(5-chloro-2-methoxyphenyl)morpholin-3-yl]methanol
CID 117009222
1-(5-bromo-2-methoxyphenyl)-5-ethyl-2-methylpiperazine
CID 64946315
4-(2,5-dimethoxyphenyl)morpholine-3-carboxylic acid
CID 117009152
1-[4-(2,5-dimethoxyphenyl)morpholin-3-yl]-N-methylmethanamine
CID 117003728
4-bromo-2-(3-ethylmorpholin-4-yl)aniline
CID 65343373
3-methyl-4-[(3S)-3-methylmorpholin-4-yl]aniline
CID 93111224

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine (CID 175067337) is (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine is COc1ccc(Br)cc1N1CCOC[C@@H]1C.
What is the InChIKey of (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine?
The InChIKey is RURJLQHIRMVXNI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9-8-16-6-5-14(9)11-7-10(13)3-4-12(11)15-2/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine?
(3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine has a molecular weight of 286.17 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-bromo-2-methoxyphenyl)-3-methylmorpholine is sourced from PubChem (CID 175067337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).