2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol

C14H22BrNOS — CID 113373840

IUPAC2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
SMILESCCCNC(C)c1ccc(SC(C)CO)c(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-4-7-16-11(3)12-5-6-14(13(15)8-12)18-10(2)9-17/h5-6,8,10-11,16-17H,4,7,9H2,1-3H3
InChIKeyAENZIWASPUXUJH-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.98
Rot. Bonds7

About 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol

2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol (PubChem CID 113373840) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
PubChem CID113373840
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
SMILESCCCNC(C)c1ccc(SC(C)CO)c(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-4-7-16-11(3)12-5-6-14(13(15)8-12)18-10(2)9-17/h5-6,8,10-11,16-17H,4,7,9H2,1-3H3
InChIKeyAENZIWASPUXUJH-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107750535

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol (CID 113373840) is 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol is CCCNC(C)c1ccc(SC(C)CO)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is AENZIWASPUXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-4-7-16-11(3)12-5-6-14(13(15)8-12)18-10(2)9-17/h5-6,8,10-11,16-17H,4,7,9H2,1-3H3.
What are the key properties of 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 113373840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).