N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine

C17H22BrNS — CID 105144437

IUPACN-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CCC)cc1)c1csc(Br)c1
InChIInChI=1S/C17H22BrNS/c1-3-5-13-6-8-14(9-7-13)17(19-10-4-2)15-11-16(18)20-12-15/h6-9,11-12,17,19H,3-5,10H2,1-2H3
InChIKeyUOYDIKKJTKNRER-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.55
Rot. Bonds7

About N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine

N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine (PubChem CID 105144437) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
PubChem CID105144437
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CCC)cc1)c1csc(Br)c1
InChIInChI=1S/C17H22BrNS/c1-3-5-13-6-8-14(9-7-13)17(19-10-4-2)15-11-16(18)20-12-15/h6-9,11-12,17,19H,3-5,10H2,1-2H3
InChIKeyUOYDIKKJTKNRER-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-3-yl)-(4-butan-2-ylphenyl)methyl]propan-1-amine
CID 107960815
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
N-[(4-propylphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923416
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141905
N-[(5-bromothiophen-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 107960818
1-(5-bromothiophen-3-yl)-3-phenyl-N-propylpropan-1-amine
CID 105094339
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine
CID 107961246
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine (CID 105144437) is N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(CCC)cc1)c1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine?
The InChIKey is UOYDIKKJTKNRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-3-5-13-6-8-14(9-7-13)17(19-10-4-2)15-11-16(18)20-12-15/h6-9,11-12,17,19H,3-5,10H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.55, 7 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)-(4-propylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105144437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).