N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine

C15H17Br2NOS — CID 43497910

IUPACN-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H17Br2NOS/c1-3-8-18-14(12-9-13(16)20-15(12)17)10-4-6-11(19-2)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyJELAYLQEGSWOOI-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.37
Rot. Bonds6

About N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine

N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 43497910) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
PubChem CID43497910
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H17Br2NOS/c1-3-8-18-14(12-9-13(16)20-15(12)17)10-4-6-11(19-2)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyJELAYLQEGSWOOI-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 107960852
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 63502701
N-[(2,5-dibromothiophen-3-yl)-(2,3-dihydro-1H-inden-5-yl)methyl]propan-1-amine
CID 43497873
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43494987
N-[(2,5-dibromothiophen-3-yl)-[5-(methoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 107961368
N-[(2-bromofuran-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 106851671
N-[(2,5-dibromothiophen-3-yl)-(furan-2-yl)methyl]propan-1-amine
CID 43497829
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine (CID 43497910) is N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)cc1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is JELAYLQEGSWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-3-8-18-14(12-9-13(16)20-15(12)17)10-4-6-11(19-2)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine?
N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 419.18 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43497910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).