3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid

C12H24N2O2 — CID 115250232

IUPAC3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)8-13-10-4-6-14(3)7-5-10/h9-11,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyFLLRDKOUYBKFTM-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.03
Rot. Bonds5

About 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid

3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid (PubChem CID 115250232) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid
PubChem CID115250232
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)8-13-10-4-6-14(3)7-5-10/h9-11,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyFLLRDKOUYBKFTM-UHFFFAOYSA-N
XLogP1.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]butanoic acid
CID 115250234
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
4,4-dimethyl-1-[(1-methylpiperidin-4-yl)amino]pentan-2-ol
CID 91662929
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65224280
2-methyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 115164987
3-methyl-2-(methylaminomethyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 116923575
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
CID 110837593
1-[(1-methylpiperidin-4-yl)amino]pentan-2-ol
CID 115676989
1-[(1-methylpiperidin-4-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 60909990
N-methyl-2-[(1-methylpiperidin-4-yl)amino]acetamide
CID 43214516
3-[(1-methylpiperidin-4-yl)amino]propanamide
CID 43373494

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid (CID 115250232) is 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid is CC(C)C(CNC1CCN(C)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid?
The InChIKey is FLLRDKOUYBKFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)8-13-10-4-6-14(3)7-5-10/h9-11,13H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid?
3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 115250232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).