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

C15H24BrNOS — CID 115639267

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C15H24BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h6-7,11,17H,3-5,8-10,12H2,1-2H3
InChIKeyJTQQMHSPEWRWLM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.47
Rot. Bonds10

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

N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639267) has the molecular formula C15H24BrNOS and a molecular weight of 346.33 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639267
Molecular FormulaC15H24BrNOS
Molecular Weight346.33 g/mol
Exact Mass345.08
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C15H24BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h6-7,11,17H,3-5,8-10,12H2,1-2H3
InChIKeyJTQQMHSPEWRWLM-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427185
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639267) is N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is CCCOc1ccc(Br)cc1CNCCCCSC.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is JTQQMHSPEWRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h6-7,11,17H,3-5,8-10,12H2,1-2H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 346.33 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).