(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine

C14H14BrNO3S — CID 175576305

IUPAC(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine
SMILESNCC[C@H](Oc1cccc2c1OCO2)c1ccc(Br)s1
InChIInChI=1S/C14H14BrNO3S/c15-13-5-4-12(20-13)9(6-7-16)19-11-3-1-2-10-14(11)18-8-17-10/h1-5,9H,6-8,16H2/t9-/m0/s1
InChIKeyHEWYPPBMAUBOQR-VIFPVBQESA-N
MW356.24 g/mol
LogP3.71
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine

(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine (PubChem CID 175576305) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine
PubChem CID175576305
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine
SMILESNCC[C@H](Oc1cccc2c1OCO2)c1ccc(Br)s1
InChIInChI=1S/C14H14BrNO3S/c15-13-5-4-12(20-13)9(6-7-16)19-11-3-1-2-10-14(11)18-8-17-10/h1-5,9H,6-8,16H2/t9-/m0/s1
InChIKeyHEWYPPBMAUBOQR-VIFPVBQESA-N
XLogP3.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine (CID 175576305) is (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine is NCC[C@H](Oc1cccc2c1OCO2)c1ccc(Br)s1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine?
The InChIKey is HEWYPPBMAUBOQR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrNO3S/c15-13-5-4-12(20-13)9(6-7-16)19-11-3-1-2-10-14(11)18-8-17-10/h1-5,9H,6-8,16H2/t9-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine?
(3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine has a molecular weight of 356.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-4-yloxy)-3-(5-bromothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 175576305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).