methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate

C12H16BrNO2S — CID 115247618

IUPACmethyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN(C)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C12H16BrNO2S/c1-14(6-10-5-9(13)7-17-10)8-12(3-4-12)11(15)16-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyZBMXHGPZJQPDBT-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.90
Rot. Bonds5

About methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate

methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 115247618) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
PubChem CID115247618
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Namemethyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN(C)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C12H16BrNO2S/c1-14(6-10-5-9(13)7-17-10)8-12(3-4-12)11(15)16-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyZBMXHGPZJQPDBT-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
methyl 1-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247640
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183743
1-(4-bromothiophen-2-yl)-N-methyl-N-[[3-(methylaminomethyl)oxolan-3-yl]methyl]methanamine
CID 62260251
N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine
CID 62392031
methyl 1-(4-bromothiophen-2-yl)cyclopropane-1-carboxylate
CID 116964001
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanehydrazide
CID 63584163

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate (CID 115247618) is methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate is COC(=O)C1(CN(C)Cc2cc(Br)cs2)CC1.
What is the InChIKey of methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is ZBMXHGPZJQPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-14(6-10-5-9(13)7-17-10)8-12(3-4-12)11(15)16-2/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate?
methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).