3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol

C14H22ClNO2S — CID 114864971

IUPAC3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCOCCNCc1cc(Cl)ccc1SCC(C)CO
InChIInChI=1S/C14H22ClNO2S/c1-11(9-17)10-19-14-4-3-13(15)7-12(14)8-16-5-6-18-2/h3-4,7,11,16-17H,5-6,8-10H2,1-2H3
InChIKeyLUTGGWKJIUARPQ-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.80
Rot. Bonds9

About 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol

3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 114864971) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID114864971
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCOCCNCc1cc(Cl)ccc1SCC(C)CO
InChIInChI=1S/C14H22ClNO2S/c1-11(9-17)10-19-14-4-3-13(15)7-12(14)8-16-5-6-18-2/h3-4,7,11,16-17H,5-6,8-10H2,1-2H3
InChIKeyLUTGGWKJIUARPQ-UHFFFAOYSA-N
XLogP2.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.80
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

methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114865012
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-chloro-2-(2-methylfuran-3-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 107783189
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
CID 80650754
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114864663
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol (CID 114864971) is 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol is COCCNCc1cc(Cl)ccc1SCC(C)CO.
What is the InChIKey of 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is LUTGGWKJIUARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11(9-17)10-19-14-4-3-13(15)7-12(14)8-16-5-6-18-2/h3-4,7,11,16-17H,5-6,8-10H2,1-2H3.
What are the key properties of 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol?
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 303.86 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 114864971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).