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

C12H18BrNS — CID 62912795

IUPACN-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC)c(Br)c1
InChIInChI=1S/C12H18BrNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyOTDFKADSGARNMM-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.23
Rot. Bonds5

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

N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 62912795) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID62912795
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC NameN-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC)c(Br)c1
InChIInChI=1S/C12H18BrNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyOTDFKADSGARNMM-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
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
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
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 N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 62912795) is N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(SC)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is OTDFKADSGARNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 288.25 g/mol, XLogP of 4.23, 5 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-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 62912795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).