3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol

C14H22BrNO2S — CID 107772227

IUPAC3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCOCCNCc1ccc(Br)cc1SC(C)C(C)O
InChIInChI=1S/C14H22BrNO2S/c1-10(17)11(2)19-14-8-13(15)5-4-12(14)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3
InChIKeyNMDQFXIAAQOQGT-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.05
Rot. Bonds8

About 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol

3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol (PubChem CID 107772227) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
PubChem CID107772227
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCOCCNCc1ccc(Br)cc1SC(C)C(C)O
InChIInChI=1S/C14H22BrNO2S/c1-10(17)11(2)19-14-8-13(15)5-4-12(14)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3
InChIKeyNMDQFXIAAQOQGT-UHFFFAOYSA-N
XLogP3.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63805089
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926816
N-[[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806351
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437
N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 63057016
1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 107761626
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol (CID 107772227) is 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol is COCCNCc1ccc(Br)cc1SC(C)C(C)O.
What is the InChIKey of 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is NMDQFXIAAQOQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-10(17)11(2)19-14-8-13(15)5-4-12(14)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3.
What are the key properties of 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 348.31 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).