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

C16H19BrClNS — CID 115841797

IUPACN-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H19BrClNS/c1-3-8-19-15(10-13-6-7-16(18)20-13)12-5-4-11(2)14(17)9-12/h4-7,9,15,19H,3,8,10H2,1-2H3
InChIKeyJVHYLFKDJYVYKZ-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.76
Rot. Bonds6

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

N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115841797) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID115841797
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H19BrClNS/c1-3-8-19-15(10-13-6-7-16(18)20-13)12-5-4-11(2)14(17)9-12/h4-7,9,15,19H,3,8,10H2,1-2H3
InChIKeyJVHYLFKDJYVYKZ-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.76
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63411936
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
1-(3-bromo-4-fluorophenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 82809329
N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841512
N-[1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841362
N-[1-(4-bromo-2,6-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841679
N-[2-(5-chlorothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethyl]propan-1-amine
CID 115841861
N-[1-(3-bromo-4-chlorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 115567846
2-(5-chlorothiophen-2-yl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 115841690
N-[1-(3-chloro-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 107102196
2-(5-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)-N-ethylethanamine
CID 115841239
N-[2-(5-chlorothiophen-2-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105135164

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 115841797) is N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)s1)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is JVHYLFKDJYVYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-3-8-19-15(10-13-6-7-16(18)20-13)12-5-4-11(2)14(17)9-12/h4-7,9,15,19H,3,8,10H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 372.76 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115841797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).