N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

C15H22BrNOS — CID 63813623

IUPACN-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1SC1CCOCC1
InChIInChI=1S/C15H22BrNOS/c1-2-7-17-11-12-3-4-13(16)10-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3
InChIKeyRGYPZCCEELREGM-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.22
Rot. Bonds6

About N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63813623) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63813623
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC NameN-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1SC1CCOCC1
InChIInChI=1S/C15H22BrNOS/c1-2-7-17-11-12-3-4-13(16)10-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3
InChIKeyRGYPZCCEELREGM-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.22
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-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814240
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63804436
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine
CID 62136388

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 63813623) is N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1SC1CCOCC1.
What is the InChIKey of N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is RGYPZCCEELREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-2-7-17-11-12-3-4-13(16)10-15(12)19-14-5-8-18-9-6-14/h3-4,10,14,17H,2,5-9,11H2,1H3.
What are the key properties of N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 344.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63813623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).