2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid

C16H18BrNO2S — CID 82887139

IUPAC2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)(NCc1ccc(CC(=O)O)s1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2S/c1-16(2,11-3-5-12(17)6-4-11)18-10-14-8-7-13(21-14)9-15(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyNXRJQTZYMDUVTR-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.16
Rot. Bonds6

About 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82887139) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82887139
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)(NCc1ccc(CC(=O)O)s1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2S/c1-16(2,11-3-5-12(17)6-4-11)18-10-14-8-7-13(21-14)9-15(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyNXRJQTZYMDUVTR-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 105057816
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026
2-(4-bromophenyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 54883090
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-[5-(hydroxymethyl)thiophen-2-yl]acetic acid
CID 82885627
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
CID 60941635
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid (CID 82887139) is 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid is CC(C)(NCc1ccc(CC(=O)O)s1)c1ccc(Br)cc1.
What is the InChIKey of 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is NXRJQTZYMDUVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-16(2,11-3-5-12(17)6-4-11)18-10-14-8-7-13(21-14)9-15(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 368.30 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82887139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).