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

C12H18BrNO2S — CID 106037206

IUPACbutyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate
SMILESCCCCOC(=O)CNCCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-2-3-8-16-12(15)9-14-7-6-10-4-5-11(13)17-10/h4-5,14H,2-3,6-9H2,1H3
InChIKeyIGGCESHBZMCDIS-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.99
Rot. Bonds8

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

butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate (PubChem CID 106037206) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate
PubChem CID106037206
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namebutyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate
SMILESCCCCOC(=O)CNCCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-2-3-8-16-12(15)9-14-7-6-10-4-5-11(13)17-10/h4-5,14H,2-3,6-9H2,1H3
InChIKeyIGGCESHBZMCDIS-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.99
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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Related Compounds

butyl 2-(2-phenylethylamino)acetate
CID 60679601
butyl 2-(octylamino)acetate
CID 115567498
butyl 2-[(4-methylphenyl)methylamino]acetate
CID 60679767
butyl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
CID 106416401
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
propyl 2-(butylamino)acetate
CID 118604269
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119276581
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-morpholin-4-ylethanone
CID 114140427

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate?
The IUPAC name of butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate (CID 106037206) is butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate.
What is the SMILES notation for butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate?
The canonical SMILES for butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate is CCCCOC(=O)CNCCc1ccc(Br)s1.
What is the InChIKey of butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate?
The InChIKey is IGGCESHBZMCDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-2-3-8-16-12(15)9-14-7-6-10-4-5-11(13)17-10/h4-5,14H,2-3,6-9H2,1H3.
What are the key properties of butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate?
butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate has a molecular weight of 320.25 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate is sourced from PubChem (CID 106037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).