N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine

C16H19Br2NS — CID 102827845

IUPACN-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1cc(Br)c(C)s1
InChIInChI=1S/C16H19Br2NS/c1-4-5-19-16(15-9-14(18)11(3)20-15)12-6-10(2)7-13(17)8-12/h6-9,16,19H,4-5H2,1-3H3
InChIKeyPMUYYHAJGFNFIS-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.98
Rot. Bonds5

About N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine

N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 102827845) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID102827845
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1cc(Br)c(C)s1
InChIInChI=1S/C16H19Br2NS/c1-4-5-19-16(15-9-14(18)11(3)20-15)12-6-10(2)7-13(17)8-12/h6-9,16,19H,4-5H2,1-3H3
InChIKeyPMUYYHAJGFNFIS-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104851227
N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
CID 102827854
N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 104851374
1-(3-bromo-5-methylphenyl)-N-propylpropan-1-amine
CID 114979558
N-[(4-bromo-5-methylthiophen-2-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001441
N-[(3-bromo-5-methylphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 104851281
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 102827862
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 102827722
1-(4-bromo-5-methylthiophen-2-yl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 102827385
N-[(3,5-dimethylphenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495957
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
CID 102827771

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine (CID 102827845) is N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(Br)c1)c1cc(Br)c(C)s1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is PMUYYHAJGFNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-4-5-19-16(15-9-14(18)11(3)20-15)12-6-10(2)7-13(17)8-12/h6-9,16,19H,4-5H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 102827845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).