methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate

C16H18BrNO2S — CID 115462733

IUPACmethyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-18(10-15-8-14(17)11-21-15)9-13-6-4-3-5-12(13)7-16(19)20-2/h3-6,8,11H,7,9-10H2,1-2H3
InChIKeyRGRWJCUZRDJSGP-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate

methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate (PubChem CID 115462733) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
PubChem CID115462733
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namemethyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-18(10-15-8-14(17)11-21-15)9-13-6-4-3-5-12(13)7-16(19)20-2/h3-6,8,11H,7,9-10H2,1-2H3
InChIKeyRGRWJCUZRDJSGP-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetate
CID 115462912
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
1-(4-bromothiophen-2-yl)-3-(2-methoxyphenyl)propan-2-one
CID 62620804
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
CID 62629185
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 62642965
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate (CID 115462733) is methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate?
The InChIKey is RGRWJCUZRDJSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-18(10-15-8-14(17)11-21-15)9-13-6-4-3-5-12(13)7-16(19)20-2/h3-6,8,11H,7,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate?
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate has a molecular weight of 368.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 115462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).