methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate

C12H18BrNO2S — CID 103868448

IUPACmethyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
SMILESCCCCC(NCc1sccc1Br)C(=O)OC
InChIInChI=1S/C12H18BrNO2S/c1-3-4-5-10(12(15)16-2)14-8-11-9(13)6-7-17-11/h6-7,10,14H,3-5,8H2,1-2H3
InChIKeyOQTFUGKQVASNJQ-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate

methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate (PubChem CID 103868448) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
PubChem CID103868448
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
SMILESCCCCC(NCc1sccc1Br)C(=O)OC
InChIInChI=1S/C12H18BrNO2S/c1-3-4-5-10(12(15)16-2)14-8-11-9(13)6-7-17-11/h6-7,10,14H,3-5,8H2,1-2H3
InChIKeyOQTFUGKQVASNJQ-UHFFFAOYSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
CID 103868511
[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid
CID 71126532
N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 78986100
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate?
The IUPAC name of methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate (CID 103868448) is methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate.
What is the SMILES notation for methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate?
The canonical SMILES for methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate is CCCCC(NCc1sccc1Br)C(=O)OC.
What is the InChIKey of methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate?
The InChIKey is OQTFUGKQVASNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-4-5-10(12(15)16-2)14-8-11-9(13)6-7-17-11/h6-7,10,14H,3-5,8H2,1-2H3.
What are the key properties of methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate?
methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate has a molecular weight of 320.25 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate is sourced from PubChem (CID 103868448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).