1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

C13H18BrNS — CID 107267553

IUPAC1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCSC1(CNCc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C13H18BrNS/c1-10-3-4-11(7-12(10)14)8-15-9-13(16-2)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyQLCIWYKFWFYPQH-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.74
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (PubChem CID 107267553) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
PubChem CID107267553
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCSC1(CNCc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C13H18BrNS/c1-10-3-4-11(7-12(10)14)8-15-9-13(16-2)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyQLCIWYKFWFYPQH-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267370
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
1-(3-methylphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266984
N-[(1-methylsulfanylcyclopropyl)methyl]-1-pyridin-4-ylmethanamine
CID 107267578
N-[(3-bromo-4-methylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 105401701
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705138
1-(4-ethylphenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115868
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266922
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
1-[4-(methoxymethyl)phenyl]-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267089

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (CID 107267553) is 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is CSC1(CNCc2ccc(C)c(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The InChIKey is QLCIWYKFWFYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10-3-4-11(7-12(10)14)8-15-9-13(16-2)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine has a molecular weight of 300.27 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 107267553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).