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

C15H16ClNO2S — CID 103254652

IUPAC2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-10(15(18)19)12-4-2-11(3-5-12)8-17-9-13-6-7-14(16)20-13/h2-7,10,17H,8-9H2,1H3,(H,18,19)
InChIKeyLYRWICHMDZEVHG-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.88
Rot. Bonds6

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

2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid (PubChem CID 103254652) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
PubChem CID103254652
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-10(15(18)19)12-4-2-11(3-5-12)8-17-9-13-6-7-14(16)20-13/h2-7,10,17H,8-9H2,1H3,(H,18,19)
InChIKeyLYRWICHMDZEVHG-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N-methylaniline
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2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
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2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
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2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
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2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
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2-[4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 103243740
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
N-[[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 29047393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid (CID 103254652) is 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCc2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid?
The InChIKey is LYRWICHMDZEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10(15(18)19)12-4-2-11(3-5-12)8-17-9-13-6-7-14(16)20-13/h2-7,10,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid has a molecular weight of 309.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).