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

C13H18BrNS — CID 79981880

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)c1cc(C)c(Br)s1
InChIInChI=1S/C13H18BrNS/c1-3-15-12(10-6-4-5-7-10)11-8-9(2)13(14)16-11/h6,8,12,15H,3-5,7H2,1-2H3
InChIKeyBXPHXQWBDRVKOT-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.58
Rot. Bonds4

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

N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine (PubChem CID 79981880) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine
PubChem CID79981880
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)c1cc(C)c(Br)s1
InChIInChI=1S/C13H18BrNS/c1-3-15-12(10-6-4-5-7-10)11-8-9(2)13(14)16-11/h6,8,12,15H,3-5,7H2,1-2H3
InChIKeyBXPHXQWBDRVKOT-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 79991980
N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106656872
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 79992193
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(3-bromo-5-chlorophenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 107950541
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[cyclohexen-1-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81261896

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine (CID 79981880) is N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine is CCNC(C1=CCCC1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine?
The InChIKey is BXPHXQWBDRVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-3-15-12(10-6-4-5-7-10)11-8-9(2)13(14)16-11/h6,8,12,15H,3-5,7H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine has a molecular weight of 300.27 g/mol, XLogP of 4.58, 4 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)-(cyclopenten-1-yl)methyl]ethanamine is sourced from PubChem (CID 79981880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).