N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine

C15H17Br2NS — CID 43497935

IUPACN-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H17Br2NS/c1-2-8-18-13(9-11-6-4-3-5-7-11)12-10-14(16)19-15(12)17/h3-7,10,13,18H,2,8-9H2,1H3
InChIKeyXXCMCVMLSAPFAQ-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.56
Rot. Bonds6

About N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine

N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine (PubChem CID 43497935) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
PubChem CID43497935
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H17Br2NS/c1-2-8-18-13(9-11-6-4-3-5-7-11)12-10-14(16)19-15(12)17/h3-7,10,13,18H,2,8-9H2,1H3
InChIKeyXXCMCVMLSAPFAQ-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 43497902
N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 107969351
N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822
N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331
1-(2,5-dibromothiophen-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 43497928
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
CID 107968218
N-[1-(2,5-dibromothiophen-3-yl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114021154
N-[1-(2-bromophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63415176
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
N-[1-(2-chlorophenyl)-2-phenylethyl]propan-1-amine
CID 63412426

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine (CID 43497935) is N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine is CCCNC(Cc1ccccc1)c1cc(Br)sc1Br.
What is the InChIKey of N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine?
The InChIKey is XXCMCVMLSAPFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-2-8-18-13(9-11-6-4-3-5-7-11)12-10-14(16)19-15(12)17/h3-7,10,13,18H,2,8-9H2,1H3.
What are the key properties of N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine?
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine has a molecular weight of 403.18 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 43497935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).