N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine

C12H18BrNS — CID 115694878

IUPACN-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1ccc(Br)cc1C
InChIInChI=1S/C12H18BrNS/c1-10-8-12(13)5-4-11(10)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOSUBQWYECJFARP-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.60
Rot. Bonds6

About N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine

N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 115694878) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID115694878
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC NameN-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1ccc(Br)cc1C
InChIInChI=1S/C12H18BrNS/c1-10-8-12(13)5-4-11(10)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOSUBQWYECJFARP-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
CID 91249682
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine (CID 115694878) is N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine is CSCCCNCc1ccc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is OSUBQWYECJFARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-10-8-12(13)5-4-11(10)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 288.25 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).