1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol

C12H20BrNO2S — CID 60776655

IUPAC1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H20BrNO2S/c1-9(2)16-7-11(15)5-14(3)6-12-4-10(13)8-17-12/h4,8-9,11,15H,5-7H2,1-3H3
InChIKeyKAJHFTOOLDYOPZ-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.73
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 60776655) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID60776655
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H20BrNO2S/c1-9(2)16-7-11(15)5-14(3)6-12-4-10(13)8-17-12/h4,8-9,11,15H,5-7H2,1-3H3
InChIKeyKAJHFTOOLDYOPZ-UHFFFAOYSA-N
XLogP2.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol (CID 60776655) is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is KAJHFTOOLDYOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-9(2)16-7-11(15)5-14(3)6-12-4-10(13)8-17-12/h4,8-9,11,15H,5-7H2,1-3H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 322.27 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 60776655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).