N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine

C17H20BrNS — CID 79991864

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H20BrNS/c1-3-19-15(14-11-12(2)16(18)20-14)17(9-10-17)13-7-5-4-6-8-13/h4-8,11,15,19H,3,9-10H2,1-2H3
InChIKeyVXYBJMDFGRYJJY-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.20
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine (PubChem CID 79991864) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine
PubChem CID79991864
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H20BrNS/c1-3-19-15(14-11-12(2)16(18)20-14)17(9-10-17)13-7-5-4-6-8-13/h4-8,11,15,19H,3,9-10H2,1-2H3
InChIKeyVXYBJMDFGRYJJY-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 55128692
N-[(3-fluoro-4-methylphenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 107128711
N-[(2,4-dimethylphenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 63417836
N-[(4-bromothiophen-3-yl)-(1-phenylcyclopentyl)methyl]ethanamine
CID 79590126
N-[(5-methyl-3-pyridinyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 115374513
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(3-bromo-2-fluorophenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 106645549
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79990812
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 79991980
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
N-[(2,3-dichlorophenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 63417837

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine (CID 79991864) is N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine is CCNC(c1cc(C)c(Br)s1)C1(c2ccccc2)CC1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine?
The InChIKey is VXYBJMDFGRYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-19-15(14-11-12(2)16(18)20-14)17(9-10-17)13-7-5-4-6-8-13/h4-8,11,15,19H,3,9-10H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine has a molecular weight of 350.33 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methyl]ethanamine is sourced from PubChem (CID 79991864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).