N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C16H19Br2NS — CID 81472935

IUPACN-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H19Br2NS/c1-5-19-16(15-7-9(2)11(4)20-15)12-8-13(17)10(3)6-14(12)18/h6-8,16,19H,5H2,1-4H3
InChIKeyGDYCIHSUFVZGOL-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.90
Rot. Bonds4

About N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 81472935) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID81472935
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H19Br2NS/c1-5-19-16(15-7-9(2)11(4)20-15)12-8-13(17)10(3)6-14(12)18/h6-8,16,19H,5H2,1-4H3
InChIKeyGDYCIHSUFVZGOL-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]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-[(2,5-dibromo-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 81473406
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115484092
5-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dimethylthiophene
CID 81472982
N-[(4-chloro-2,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65239292
N-[(2,5-dichlorothiophen-3-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65237651
N-[(3-bromofuran-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115861355
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(2,5-dibromo-4-methylphenyl)-(5-methylfuran-3-yl)methyl]ethanamine
CID 114820382
N-[(4-bromo-5-methylthiophen-2-yl)-(2-bromophenyl)methyl]ethanamine
CID 102827553
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 103401324

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 81472935) is N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(C)s1)c1cc(Br)c(C)cc1Br.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is GDYCIHSUFVZGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-5-19-16(15-7-9(2)11(4)20-15)12-8-13(17)10(3)6-14(12)18/h6-8,16,19H,5H2,1-4H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 417.21 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81472935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).