2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid

C16H18BrNO2S — CID 105345828

IUPAC2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-11(16(19)20)14-5-3-12(4-6-14)8-18(2)9-13-7-15(17)21-10-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyRBXLVXPBLVIWBC-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid

2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid (PubChem CID 105345828) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
PubChem CID105345828
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-11(16(19)20)14-5-3-12(4-6-14)8-18(2)9-13-7-15(17)21-10-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyRBXLVXPBLVIWBC-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910054
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62618148
2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105346084
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66452184
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
CID 63566489
(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
CID 104876000
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid (CID 105345828) is 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN(C)Cc2csc(Br)c2)cc1.
What is the InChIKey of 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid?
The InChIKey is RBXLVXPBLVIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-11(16(19)20)14-5-3-12(4-6-14)8-18(2)9-13-7-15(17)21-10-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid has a molecular weight of 368.30 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).