N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine

C15H18BrNOS — CID 102835122

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C15H18BrNOS/c1-11-4-3-5-13(8-11)18-7-6-17-10-14-9-15(16)12(2)19-14/h3-5,8-9,17H,6-7,10H2,1-2H3
InChIKeyCXFXNAWAJGSGCZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.30
Rot. Bonds6

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 102835122) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID102835122
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C15H18BrNOS/c1-11-4-3-5-13(8-11)18-7-6-17-10-14-9-15(16)12(2)19-14/h3-5,8-9,17H,6-7,10H2,1-2H3
InChIKeyCXFXNAWAJGSGCZ-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine 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-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxyethanamine
CID 102831713
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
CID 102835423
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine (CID 102835122) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cc(Br)c(C)s2)c1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is CXFXNAWAJGSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-11-4-3-5-13(8-11)18-7-6-17-10-14-9-15(16)12(2)19-14/h3-5,8-9,17H,6-7,10H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 340.29 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 102835122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).