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

C11H18BrNO3S — CID 71847948

IUPAC1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol
SMILESCN(Cc1ccc(Br)s1)CC(O)COCCO
InChIInChI=1S/C11H18BrNO3S/c1-13(6-9(15)8-16-5-4-14)7-10-2-3-11(12)17-10/h2-3,9,14-15H,4-8H2,1H3
InChIKeyYICKOVMQORYRDB-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.31
Rot. Bonds8

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

1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol (PubChem CID 71847948) has the molecular formula C11H18BrNO3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol
PubChem CID71847948
Molecular FormulaC11H18BrNO3S
Molecular Weight324.24 g/mol
Exact Mass323.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol
SMILESCN(Cc1ccc(Br)s1)CC(O)COCCO
InChIInChI=1S/C11H18BrNO3S/c1-13(6-9(15)8-16-5-4-14)7-10-2-3-11(12)17-10/h2-3,9,14-15H,4-8H2,1H3
InChIKeyYICKOVMQORYRDB-UHFFFAOYSA-N
XLogP1.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol (CID 71847948) is 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol is CN(Cc1ccc(Br)s1)CC(O)COCCO.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol?
The InChIKey is YICKOVMQORYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3S/c1-13(6-9(15)8-16-5-4-14)7-10-2-3-11(12)17-10/h2-3,9,14-15H,4-8H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol?
1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol has a molecular weight of 324.24 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl-methylamino]-3-(2-hydroxyethoxy)propan-2-ol is sourced from PubChem (CID 71847948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).