methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate

C12H18BrNO2S — CID 43732481

IUPACmethyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cc(Br)cs1)C(=O)OC
InChIInChI=1S/C12H18BrNO2S/c1-4-8(2)11(12(15)16-3)14-6-10-5-9(13)7-17-10/h5,7-8,11,14H,4,6H2,1-3H3
InChIKeyLFFYRGYMKDLHQX-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate

methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate (PubChem CID 43732481) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
PubChem CID43732481
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cc(Br)cs1)C(=O)OC
InChIInChI=1S/C12H18BrNO2S/c1-4-8(2)11(12(15)16-3)14-6-10-5-9(13)7-17-10/h5,7-8,11,14H,4,6H2,1-3H3
InChIKeyLFFYRGYMKDLHQX-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
2-[(4-bromothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 43400116
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271033
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
2-[(4-bromothiophen-2-yl)methylamino]butan-1-ol;hydrochloride
CID 132893007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate (CID 43732481) is methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1cc(Br)cs1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate?
The InChIKey is LFFYRGYMKDLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-4-8(2)11(12(15)16-3)14-6-10-5-9(13)7-17-10/h5,7-8,11,14H,4,6H2,1-3H3.
What are the key properties of methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate?
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate has a molecular weight of 320.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 43732481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).