3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

C13H20BrNOS — CID 111755654

IUPAC3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-9(11-4-6-12(14)7-5-11)15-10(2)13(8-16)17-3/h4-7,9-10,13,15-16H,8H2,1-3H3
InChIKeyMFOTXDNUWYFPJE-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.21
Rot. Bonds6

About 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 111755654) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID111755654
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-9(11-4-6-12(14)7-5-11)15-10(2)13(8-16)17-3/h4-7,9-10,13,15-16H,8H2,1-3H3
InChIKeyMFOTXDNUWYFPJE-UHFFFAOYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-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

3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106159083
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
3-[1-(1-methylpyrazol-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 115722526
2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722509
2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 55158261
(2S)-2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 103729730
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine
CID 81360171
2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798879

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 111755654) is 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MFOTXDNUWYFPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(11-4-6-12(14)7-5-11)15-10(2)13(8-16)17-3/h4-7,9-10,13,15-16H,8H2,1-3H3.
What are the key properties of 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 318.28 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111755654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).