3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine

C12H18BrNOS — CID 106469279

IUPAC3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-2-14-11-5-6-15-8-9(11)7-10-3-4-12(13)16-10/h3-4,9,11,14H,2,5-8H2,1H3
InChIKeyAWDMRORPNZFSAF-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.07
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine

3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine (PubChem CID 106469279) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
PubChem CID106469279
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-2-14-11-5-6-15-8-9(11)7-10-3-4-12(13)16-10/h3-4,9,11,14H,2,5-8H2,1H3
InChIKeyAWDMRORPNZFSAF-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine (CID 106469279) is 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine is CCNC1CCOCC1Cc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The InChIKey is AWDMRORPNZFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-14-11-5-6-15-8-9(11)7-10-3-4-12(13)16-10/h3-4,9,11,14H,2,5-8H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine has a molecular weight of 304.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine is sourced from PubChem (CID 106469279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).