(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol

C12H20BrNO2S — CID 97213560

IUPAC(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(CC)Cc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO2S/c1-3-14(7-10(15)9-16-4-2)8-11-5-6-12(13)17-11/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m1/s1
InChIKeyLNHPIXBDNYGOST-SNVBAGLBSA-N
MW322.27 g/mol
LogP2.73
Rot. Bonds8

About (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol

(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol (PubChem CID 97213560) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol
PubChem CID97213560
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(CC)Cc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO2S/c1-3-14(7-10(15)9-16-4-2)8-11-5-6-12(13)17-11/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m1/s1
InChIKeyLNHPIXBDNYGOST-SNVBAGLBSA-N
XLogP2.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol?
The IUPAC name of (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol (CID 97213560) is (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol is CCOC[C@H](O)CN(CC)Cc1ccc(Br)s1.
What is the InChIKey of (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol?
The InChIKey is LNHPIXBDNYGOST-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-3-14(7-10(15)9-16-4-2)8-11-5-6-12(13)17-11/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol?
(2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol has a molecular weight of 322.27 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-bromothiophen-2-yl)methyl-ethylamino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 97213560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).