N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine

C16H24BrNOS — CID 106494741

IUPACN-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1SCC1CCCO1
InChIInChI=1S/C16H24BrNOS/c1-3-8-18-12(2)15-10-13(17)6-7-16(15)20-11-14-5-4-9-19-14/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3
InChIKeyILNRWSYGBNFMCI-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.78
Rot. Bonds7

About N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 106494741) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID106494741
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC NameN-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1SCC1CCCO1
InChIInChI=1S/C16H24BrNOS/c1-3-8-18-12(2)15-10-13(17)6-7-16(15)20-11-14-5-4-9-19-14/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3
InChIKeyILNRWSYGBNFMCI-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 82970081
N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750763
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993197
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
CID 106496806
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine (CID 106494741) is N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1SCC1CCCO1.
What is the InChIKey of N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is ILNRWSYGBNFMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-3-8-18-12(2)15-10-13(17)6-7-16(15)20-11-14-5-4-9-19-14/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 358.35 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 106494741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).