N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine

C12H18BrNOS — CID 105147150

IUPACN-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-2-14-12(9-3-5-15-6-4-9)10-7-11(13)16-8-10/h7-9,12,14H,2-6H2,1H3
InChIKeyIWXQQIBXTIULFM-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.59
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine

N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 105147150) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine
PubChem CID105147150
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H18BrNOS/c1-2-14-12(9-3-5-15-6-4-9)10-7-11(13)16-8-10/h7-9,12,14H,2-6H2,1H3
InChIKeyIWXQQIBXTIULFM-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-[(5-bromothiophen-3-yl)-cyclopentylmethyl]ethanamine
CID 105080844
N-[(5-methylthiophen-3-yl)-(oxolan-3-yl)methyl]ethanamine
CID 65330421
N-[(5-bromothiophen-3-yl)-cyclopropylmethyl]propan-1-amine
CID 105157272
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
N-[(5-bromothiophen-3-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 105155352
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
N-[(4-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 62906192
1-(5-bromothiophen-3-yl)-1-cyclopropyl-N-methylmethanamine
CID 105157259
N-[(5-iodothiophen-3-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104988096
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanamine
CID 105138713
N-[oxan-4-yl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 62905659
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine (CID 105147150) is N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1csc(Br)c1)C1CCOCC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is IWXQQIBXTIULFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-14-12(9-3-5-15-6-4-9)10-7-11(13)16-8-10/h7-9,12,14H,2-6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine?
N-[(5-bromothiophen-3-yl)-(oxan-4-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-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 105147150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).