N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine

C17H20BrNS — CID 63533655

IUPACN-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2)c(Br)c1
InChIInChI=1S/C17H20BrNS/c1-3-11-19-13(2)14-9-10-17(16(18)12-14)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyXAVJCOSHRNTJTG-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.66
Rot. Bonds6

About N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 63533655) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID63533655
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2)c(Br)c1
InChIInChI=1S/C17H20BrNS/c1-3-11-19-13(2)14-9-10-17(16(18)12-14)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyXAVJCOSHRNTJTG-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
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-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-(2-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 43286135
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine (CID 63533655) is N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2ccccc2)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is XAVJCOSHRNTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-11-19-13(2)14-9-10-17(16(18)12-14)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63533655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).