[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine

C16H18BrNOS — CID 62804971

IUPAC[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCSc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNOS/c17-14-3-1-4-16(11-14)20-10-2-9-19-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2
InChIKeyMWECREVQUUUQBP-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.47
Rot. Bonds7

About [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine

[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine (PubChem CID 62804971) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
PubChem CID62804971
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCSc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNOS/c17-14-3-1-4-16(11-14)20-10-2-9-19-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2
InChIKeyMWECREVQUUUQBP-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine 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

2-(4-bromophenoxy)ethanamine;2-(3-bromophenyl)sulfanylethanamine
CID 70205457
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 55119672
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine (CID 62804971) is [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine is NCc1ccc(OCCCSc2cccc(Br)c2)cc1.
What is the InChIKey of [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine?
The InChIKey is MWECREVQUUUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c17-14-3-1-4-16(11-14)20-10-2-9-19-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2.
What are the key properties of [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine?
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine has a molecular weight of 352.30 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine is sourced from PubChem (CID 62804971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).