2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid

C13H20ClNO2S — CID 62272699

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H20ClNO2S/c1-4-7-13(2,12(16)17)9-15(3)8-10-5-6-11(14)18-10/h5-6H,4,7-9H2,1-3H3,(H,16,17)
InChIKeySQPZKHONYRDLPN-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.72
Rot. Bonds7

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid (PubChem CID 62272699) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid
PubChem CID62272699
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H20ClNO2S/c1-4-7-13(2,12(16)17)9-15(3)8-10-5-6-11(14)18-10/h5-6H,4,7-9H2,1-3H3,(H,16,17)
InChIKeySQPZKHONYRDLPN-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bromomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-propylpentan-1-amine
CID 65005028
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193847
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709895
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62820318
N'-[(5-chlorothiophen-2-yl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253875
N-[(5-chlorothiophen-2-yl)methyl]-2,2-diethyl-N-methyl-N'-propylpropane-1,3-diamine
CID 63494592
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid (CID 62272699) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid is CCCC(C)(CN(C)Cc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid?
The InChIKey is SQPZKHONYRDLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-4-7-13(2,12(16)17)9-15(3)8-10-5-6-11(14)18-10/h5-6H,4,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid has a molecular weight of 289.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid is sourced from PubChem (CID 62272699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).