N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine

C16H19Br2NS — CID 107969254

IUPACN-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
SMILESCCCc1cccc(C(NCC)c2cc(Br)sc2Br)c1
InChIInChI=1S/C16H19Br2NS/c1-3-6-11-7-5-8-12(9-11)15(19-4-2)13-10-14(17)20-16(13)18/h5,7-10,15,19H,3-4,6H2,1-2H3
InChIKeyFLELPEOZRRICCH-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.92
Rot. Bonds6

About N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine (PubChem CID 107969254) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
PubChem CID107969254
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
SMILESCCCc1cccc(C(NCC)c2cc(Br)sc2Br)c1
InChIInChI=1S/C16H19Br2NS/c1-3-6-11-7-5-8-12(9-11)15(19-4-2)13-10-14(17)20-16(13)18/h5,7-10,15,19H,3-4,6H2,1-2H3
InChIKeyFLELPEOZRRICCH-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-methylphenyl)-(3-propylphenyl)methyl]ethanamine
CID 105050326
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(5-bromothiophen-2-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 116544380
N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
CID 107968835
N-[(2-bromo-6-fluorophenyl)-(3-propylphenyl)methyl]ethanamine
CID 114887151
N-[(2,6-dichlorophenyl)-(3-propylphenyl)methyl]ethanamine
CID 105050234
(2,5-dibromothiophen-3-yl)-(3-ethylphenyl)methanol
CID 107969813
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
CID 105018887
N-[(3-fluoro-4-pyridinyl)-(3-propylphenyl)methyl]ethanamine
CID 116544959

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine (CID 107969254) is N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine is CCCc1cccc(C(NCC)c2cc(Br)sc2Br)c1.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine?
The InChIKey is FLELPEOZRRICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-3-6-11-7-5-8-12(9-11)15(19-4-2)13-10-14(17)20-16(13)18/h5,7-10,15,19H,3-4,6H2,1-2H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine has a molecular weight of 417.21 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine is sourced from PubChem (CID 107969254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).