2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol

C14H23NO2S — CID 115604282

IUPAC2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
SMILESCCOc1cccc(CNCCC(C)SC)c1O
InChIInChI=1S/C14H23NO2S/c1-4-17-13-7-5-6-12(14(13)16)10-15-9-8-11(2)18-3/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyMYASCEBFADJXRU-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.02
Rot. Bonds8

About 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol

2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol (PubChem CID 115604282) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
PubChem CID115604282
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
SMILESCCOc1cccc(CNCCC(C)SC)c1O
InChIInChI=1S/C14H23NO2S/c1-4-17-13-7-5-6-12(14(13)16)10-15-9-8-11(2)18-3/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyMYASCEBFADJXRU-UHFFFAOYSA-N
XLogP3.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
CID 115603081
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
2-[[2-(dimethylamino)propylamino]methyl]-6-ethoxyphenol
CID 54913244
2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-ethoxy-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61238543
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]ethanesulfonamide
CID 43551896
2-ethoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701805
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
CID 66174868
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-6-ethoxyphenol
CID 82938957
2-ethoxy-6-[(2-pyrazol-1-ylethylamino)methyl]phenol
CID 61459821
2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 104854721

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol?
The IUPAC name of 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol (CID 115604282) is 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol is CCOc1cccc(CNCCC(C)SC)c1O.
What is the InChIKey of 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol?
The InChIKey is MYASCEBFADJXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-17-13-7-5-6-12(14(13)16)10-15-9-8-11(2)18-3/h5-7,11,15-16H,4,8-10H2,1-3H3.
What are the key properties of 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol?
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol has a molecular weight of 269.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol is sourced from PubChem (CID 115604282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).