1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol

C14H21BrN2OS — CID 106325635

IUPAC1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
SMILESOC(CNCCN1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2OS/c15-13-3-1-2-12(10-13)14(18)11-16-4-5-17-6-8-19-9-7-17/h1-3,10,14,16,18H,4-9,11H2
InChIKeySXKZJRSCUBVTQF-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.12
Rot. Bonds6

About 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol

1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol (PubChem CID 106325635) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
PubChem CID106325635
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
SMILESOC(CNCCN1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2OS/c15-13-3-1-2-12(10-13)14(18)11-16-4-5-17-6-8-19-9-7-17/h1-3,10,14,16,18H,4-9,11H2
InChIKeySXKZJRSCUBVTQF-UHFFFAOYSA-N
XLogP2.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325448
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide
CID 115596586
2-[2-(4-methylpiperazin-1-yl)ethylamino]-1-phenylethanol
CID 115279452
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
1-(3-bromophenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanol
CID 60733991
(1R)-1-(3-bromophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 95344285
(1R)-2-(2-morpholin-4-ylethylamino)-1-phenylethanol
CID 39353337
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol (CID 106325635) is 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol is OC(CNCCN1CCSCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The InChIKey is SXKZJRSCUBVTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c15-13-3-1-2-12(10-13)14(18)11-16-4-5-17-6-8-19-9-7-17/h1-3,10,14,16,18H,4-9,11H2.
What are the key properties of 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol has a molecular weight of 345.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol is sourced from PubChem (CID 106325635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).