N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine

C13H20BrNOS — CID 115640127

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(Br)cc1CNC(C)CCSC
InChIInChI=1S/C13H20BrNOS/c1-10(6-7-17-3)15-9-11-8-12(14)4-5-13(11)16-2/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyFHNAYQJRSDIPII-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.69
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115640127) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115640127
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(Br)cc1CNC(C)CCSC
InChIInChI=1S/C13H20BrNOS/c1-10(6-7-17-3)15-9-11-8-12(14)4-5-13(11)16-2/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyFHNAYQJRSDIPII-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944908
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 104646395
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine (CID 115640127) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine is COc1ccc(Br)cc1CNC(C)CCSC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is FHNAYQJRSDIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-10(6-7-17-3)15-9-11-8-12(14)4-5-13(11)16-2/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 318.28 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115640127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).