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

C16H19BrClNS — CID 115841512

IUPACN-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1cccc(Br)c1C
InChIInChI=1S/C16H19BrClNS/c1-3-9-19-15(10-12-7-8-16(18)20-12)13-5-4-6-14(17)11(13)2/h4-8,15,19H,3,9-10H2,1-2H3
InChIKeyAWMGTHWVORUJCM-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.76
Rot. Bonds6

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

N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115841512) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID115841512
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1cccc(Br)c1C
InChIInChI=1S/C16H19BrClNS/c1-3-9-19-15(10-12-7-8-16(18)20-12)13-5-4-6-14(17)11(13)2/h4-8,15,19H,3,9-10H2,1-2H3
InChIKeyAWMGTHWVORUJCM-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-(3-chloro-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 107102196
N-[2-(5-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethyl]propan-1-amine
CID 115840802
1-(3-chloro-2-methylphenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 107102194
N-[1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841362
N-[1-(3-bromo-4-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841797
1-(3-bromo-2-fluorophenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 107952692
N-[1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63411936
N-[2-(5-chlorothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethyl]propan-1-amine
CID 115841861
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882
N-[1-(4-bromo-2,6-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841679
1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845363

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 115841512) is N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)s1)c1cccc(Br)c1C.
What is the InChIKey of N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is AWMGTHWVORUJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-3-9-19-15(10-12-7-8-16(18)20-12)13-5-4-6-14(17)11(13)2/h4-8,15,19H,3,9-10H2,1-2H3.
What are the key properties of N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-2-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-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115841512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).