butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate

C11H16BrNO2S — CID 61011635

IUPACbutyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-2-3-6-15-11(14)8-13-7-9-4-5-10(12)16-9/h4-5,13H,2-3,6-8H2,1H3
InChIKeyUDBQQOIHVNGVOR-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.94
Rot. Bonds7

About butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate

butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate (PubChem CID 61011635) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
PubChem CID61011635
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namebutyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-2-3-6-15-11(14)8-13-7-9-4-5-10(12)16-9/h4-5,13H,2-3,6-8H2,1H3
InChIKeyUDBQQOIHVNGVOR-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate?
The IUPAC name of butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate (CID 61011635) is butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate?
The canonical SMILES for butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate is CCCCOC(=O)CNCc1ccc(Br)s1.
What is the InChIKey of butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate?
The InChIKey is UDBQQOIHVNGVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-2-3-6-15-11(14)8-13-7-9-4-5-10(12)16-9/h4-5,13H,2-3,6-8H2,1H3.
What are the key properties of butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate?
butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate has a molecular weight of 306.23 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate is sourced from PubChem (CID 61011635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).