1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol

C11H18BrNO2S — CID 60744185

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H18BrNO2S/c1-8(2)15-7-9(14)5-13-6-10-3-4-11(12)16-10/h3-4,8-9,13-14H,5-7H2,1-2H3
InChIKeyLOBMEOINCMANEH-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.39
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol

1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 60744185) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID60744185
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H18BrNO2S/c1-8(2)15-7-9(14)5-13-6-10-3-4-11(12)16-10/h3-4,8-9,13-14H,5-7H2,1-2H3
InChIKeyLOBMEOINCMANEH-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol (CID 60744185) is 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is LOBMEOINCMANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-8(2)15-7-9(14)5-13-6-10-3-4-11(12)16-10/h3-4,8-9,13-14H,5-7H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 308.24 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 60744185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).