1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine

C10H14BrNS — CID 91249682

IUPAC1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
SMILESCSCNCc1cc(Br)ccc1C
InChIInChI=1S/C10H14BrNS/c1-8-3-4-10(11)5-9(8)6-12-7-13-2/h3-5,12H,6-7H2,1-2H3
InChIKeyIFXVLXHZLWOMLL-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.17
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine

1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine (PubChem CID 91249682) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
PubChem CID91249682
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC Name1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
SMILESCSCNCc1cc(Br)ccc1C
InChIInChI=1S/C10H14BrNS/c1-8-3-4-10(11)5-9(8)6-12-7-13-2/h3-5,12H,6-7H2,1-2H3
InChIKeyIFXVLXHZLWOMLL-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
N-[(5-bromo-2-methylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255028
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230024
1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 54957738
N-[(5-bromo-2-methylphenyl)methyl]ethanesulfonamide
CID 110787171
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine (CID 91249682) is 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine is CSCNCc1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine?
The InChIKey is IFXVLXHZLWOMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c1-8-3-4-10(11)5-9(8)6-12-7-13-2/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine?
1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine has a molecular weight of 260.20 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine is sourced from PubChem (CID 91249682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).