1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol

C13H20BrNOS — CID 112661787

IUPAC1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
SMILESCSCC(C)N(C)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(8-17-4)15(3)13-6-5-11(10(2)16)7-12(13)14/h5-7,9-10,16H,8H2,1-4H3
InChIKeyIDTFJZCYPGPSQZ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.69
Rot. Bonds5

About 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol

1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol (PubChem CID 112661787) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
PubChem CID112661787
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
SMILESCSCC(C)N(C)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(8-17-4)15(3)13-6-5-11(10(2)16)7-12(13)14/h5-7,9-10,16H,8H2,1-4H3
InChIKeyIDTFJZCYPGPSQZ-UHFFFAOYSA-N
XLogP3.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol (CID 112661787) is 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol is CSCC(C)N(C)c1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol?
The InChIKey is IDTFJZCYPGPSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(8-17-4)15(3)13-6-5-11(10(2)16)7-12(13)14/h5-7,9-10,16H,8H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol?
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol has a molecular weight of 318.28 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 112661787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).