N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine

C14H14BrCl2NS — CID 105141905

IUPACN-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H14BrCl2NS/c1-2-6-18-14(9-7-12(15)19-8-9)10-4-3-5-11(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3
InChIKeyAEPIUUHDESDPPP-UHFFFAOYSA-N
MW379.15 g/mol
LogP5.91
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine

N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine (PubChem CID 105141905) has the molecular formula C14H14BrCl2NS and a molecular weight of 379.15 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
PubChem CID105141905
Molecular FormulaC14H14BrCl2NS
Molecular Weight379.15 g/mol
Exact Mass376.94
IUPAC NameN-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H14BrCl2NS/c1-2-6-18-14(9-7-12(15)19-8-9)10-4-3-5-11(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3
InChIKeyAEPIUUHDESDPPP-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.15
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(2,3-dichlorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 115827211
N-[(2,3-dichlorophenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 62790171
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(2,3-dichlorophenyl)-pyridin-3-ylmethyl]propan-1-amine
CID 62791362
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115851242
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
N-[(5-bromothiophen-3-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]propan-1-amine
CID 105187326
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144437

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine (CID 105141905) is N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is AEPIUUHDESDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NS/c1-2-6-18-14(9-7-12(15)19-8-9)10-4-3-5-11(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 379.15 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105141905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).