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

C15H16BrCl2NS — CID 102827862

IUPACN-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16BrCl2NS/c1-3-6-19-15(14-8-12(16)9(2)20-14)11-5-4-10(17)7-13(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyVPYHBVAMAPOHPX-UHFFFAOYSA-N
MW393.18 g/mol
LogP6.21
Rot. Bonds5

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

N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 102827862) has the molecular formula C15H16BrCl2NS and a molecular weight of 393.18 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID102827862
Molecular FormulaC15H16BrCl2NS
Molecular Weight393.18 g/mol
Exact Mass390.96
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16BrCl2NS/c1-3-6-19-15(14-8-12(16)9(2)20-14)11-5-4-10(17)7-13(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyVPYHBVAMAPOHPX-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.18
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
N-[(2-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
CID 102827854
N-[(2,4-dichlorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 63502964
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 102827561
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 63504122
N-[(2,4-dichlorophenyl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65153469

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine (CID 102827862) is N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(C)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is VPYHBVAMAPOHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2NS/c1-3-6-19-15(14-8-12(16)9(2)20-14)11-5-4-10(17)7-13(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 393.18 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 102827862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).