3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol

C12H18BrNOS — CID 66137471

IUPAC3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(C)N)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-8(5-6-15)16-12-4-3-10(9(2)14)7-11(12)13/h3-4,7-9,15H,5-6,14H2,1-2H3
InChIKeySDXZLQAIHIIIMF-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.33
Rot. Bonds5

About 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol

3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol (PubChem CID 66137471) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
PubChem CID66137471
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(C)N)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-8(5-6-15)16-12-4-3-10(9(2)14)7-11(12)13/h3-4,7-9,15H,5-6,14H2,1-2H3
InChIKeySDXZLQAIHIIIMF-UHFFFAOYSA-N
XLogP3.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
3-(2-amino-4-bromophenyl)sulfanylbutan-1-ol
CID 66103687
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66138579
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol (CID 66137471) is 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol is CC(CCO)Sc1ccc(C(C)N)cc1Br.
What is the InChIKey of 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol?
The InChIKey is SDXZLQAIHIIIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-8(5-6-15)16-12-4-3-10(9(2)14)7-11(12)13/h3-4,7-9,15H,5-6,14H2,1-2H3.
What are the key properties of 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol?
3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol has a molecular weight of 304.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66137471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).