2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid

C12H18ClNO2S — CID 122073346

IUPAC2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H18ClNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyHYHWDTPDWLHTLE-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.24
Rot. Bonds7

About 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073346) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073346
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H18ClNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyHYHWDTPDWLHTLE-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073105
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
CID 79419390
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
CID 79548478
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 79419396
N-[(4-chlorothiophen-2-yl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 79427153

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122073346) is 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is HYHWDTPDWLHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 275.80 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).