4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol

C13H18BrNO2 — CID 82986046

IUPAC4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
SMILESCC1(C)COCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO2/c1-13(2)9-17-6-5-15(13)8-10-7-11(14)3-4-12(10)16/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyWOCNVSRFGSHIFS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.77
Rot. Bonds2

About 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol

4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol (PubChem CID 82986046) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
PubChem CID82986046
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
SMILESCC1(C)COCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO2/c1-13(2)9-17-6-5-15(13)8-10-7-11(14)3-4-12(10)16/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyWOCNVSRFGSHIFS-UHFFFAOYSA-N
XLogP2.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82979817
2-amino-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 61429705
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102770550
(5-bromo-2-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103627209
2-[(3,3-dimethylmorpholin-4-yl)methyl]-6-methoxyphenol
CID 82986122
2-[(3,3-dimethylmorpholin-4-yl)methyl]aniline
CID 61428614
(1S)-1-(4-bromophenyl)-2-(3,3-dimethylmorpholin-4-yl)ethanol
CID 92858364
4-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 115591758
3-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-2-amine
CID 61430608
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol (CID 82986046) is 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol is CC1(C)COCCN1Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol?
The InChIKey is WOCNVSRFGSHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2)9-17-6-5-15(13)8-10-7-11(14)3-4-12(10)16/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol?
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol has a molecular weight of 300.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol is sourced from PubChem (CID 82986046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).