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

C14H22BrNS — CID 63532594

IUPACN-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCC)c(Br)c1
InChIInChI=1S/C14H22BrNS/c1-4-8-16-11(3)12-6-7-14(13(15)10-12)17-9-5-2/h6-7,10-11,16H,4-5,8-9H2,1-3H3
InChIKeyIYKDBYUXLXIZLB-UHFFFAOYSA-N
MW316.31 g/mol
LogP5.01
Rot. Bonds7

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

N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 63532594) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID63532594
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCC)c(Br)c1
InChIInChI=1S/C14H22BrNS/c1-4-8-16-11(3)12-6-7-14(13(15)10-12)17-9-5-2/h6-7,10-11,16H,4-5,8-9H2,1-3H3
InChIKeyIYKDBYUXLXIZLB-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
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-[(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
N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107750535
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine (CID 63532594) is N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(SCCC)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is IYKDBYUXLXIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-4-8-16-11(3)12-6-7-14(13(15)10-12)17-9-5-2/h6-7,10-11,16H,4-5,8-9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 5.01, 7 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-propylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63532594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).