4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid

C17H20ClNO2S — CID 122126863

IUPAC4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C17H20ClNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyKTBLHFBKEVLEPN-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.66
Rot. Bonds7

About 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126863) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126863
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C17H20ClNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyKTBLHFBKEVLEPN-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122129148
2-[5-(3-chlorophenyl)thiophen-2-yl]acetic acid;ethane
CID 142536310
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126819
3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
CID 84756409
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid
CID 122040882
2-[[5-(4-chlorophenyl)thiophen-2-yl]methylamino]ethanol
CID 110879164
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 122126799
3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43757389

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122126863) is 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O.
What is the InChIKey of 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is KTBLHFBKEVLEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 337.87 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).