N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine

C12H18BrNOS — CID 115757641

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCC(C)SC)c1
InChIInChI=1S/C12H18BrNOS/c1-9(16-3)7-14-8-10-6-11(15-2)4-5-12(10)13/h4-6,9,14H,7-8H2,1-3H3
InChIKeyIOTHEPMNTSWPLX-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.30
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine

N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 115757641) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID115757641
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCC(C)SC)c1
InChIInChI=1S/C12H18BrNOS/c1-9(16-3)7-14-8-10-6-11(15-2)4-5-12(10)13/h4-6,9,14H,7-8H2,1-3H3
InChIKeyIOTHEPMNTSWPLX-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604383
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
CID 83186503
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine (CID 115757641) is N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine is COc1ccc(Br)c(CNCC(C)SC)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is IOTHEPMNTSWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9(16-3)7-14-8-10-6-11(15-2)4-5-12(10)13/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 304.25 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115757641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).