N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

C13H20BrNOS — CID 115639376

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C13H20BrNOS/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyDAYKBMSRENUSOA-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.69
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639376) 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-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639376
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C13H20BrNOS/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyDAYKBMSRENUSOA-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639376) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is COc1ccc(Br)cc1CNCCCCSC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is DAYKBMSRENUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 3.69, 8 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-1-amine is sourced from PubChem (CID 115639376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).