N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine

C12H18BrNOS — CID 114825345

IUPACN-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1COC(C)C1
InChIInChI=1S/C12H18BrNOS/c1-3-14-11(9-6-8(2)15-7-9)12-10(13)4-5-16-12/h4-5,8-9,11,14H,3,6-7H2,1-2H3
InChIKeyNMRBANWSKGQDCY-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.59
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine (PubChem CID 114825345) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
PubChem CID114825345
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1COC(C)C1
InChIInChI=1S/C12H18BrNOS/c1-3-14-11(9-6-8(2)15-7-9)12-10(13)4-5-16-12/h4-5,8-9,11,14H,3,6-7H2,1-2H3
InChIKeyNMRBANWSKGQDCY-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzothiophen-7-yl-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105022130
N-[(5-methyloxolan-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 114825057
N-[(3-bromothiophen-2-yl)-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105173018
N-[(2,5-dimethylfuran-3-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
CID 114825204
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105043138
N-[(5-methyloxolan-3-yl)-quinolin-8-ylmethyl]ethanamine
CID 105021388
N-methyl-1-(5-methyloxolan-3-yl)-1-thiophen-2-ylmethanamine
CID 114825004
N-[(2-fluoro-3-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105025194
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106648226
N-[(1,4-dimethylpyrazol-5-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
CID 112742602
N-[(3,5-dimethylthiophen-2-yl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825356
(3-chlorothiophen-2-yl)-(5-methyloxolan-3-yl)methanamine
CID 114825332

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine (CID 114825345) is N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine is CCNC(c1sccc1Br)C1COC(C)C1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine?
The InChIKey is NMRBANWSKGQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-3-14-11(9-6-8(2)15-7-9)12-10(13)4-5-16-12/h4-5,8-9,11,14H,3,6-7H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine has a molecular weight of 304.25 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 114825345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).