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

C12H24N2O2 — CID 115249968

IUPAC2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid
SMILESCCC(CNCC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-3-11(12(15)16)9-13-8-10-4-6-14(2)7-5-10/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyARLNKRIKFLLANU-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.03
Rot. Bonds6

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

2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid (PubChem CID 115249968) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid
PubChem CID115249968
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid
SMILESCCC(CNCC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-3-11(12(15)16)9-13-8-10-4-6-14(2)7-5-10/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyARLNKRIKFLLANU-UHFFFAOYSA-N
XLogP1.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

2-amino-3-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 64583444
2-(methylamino)-3-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 115256154
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanenitrile
CID 115253873
2-[[methyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]methyl]butanoic acid
CID 115250133
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butan-1-ol
CID 115250861
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369
2-[[methyl-[(1-methylpiperidin-3-yl)methyl]amino]methyl]butanoic acid
CID 115250032
1-cyclopropyl-2-[(1-methylpiperidin-4-yl)methylamino]ethanol
CID 63295066
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103498156
2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 83817682
(2S)-1-[(1-methylpyrrolidin-3-yl)methylamino]propan-2-ol
CID 106931881
2-ethyl-4-(4-methylpiperazin-1-yl)butanoic acid
CID 67309269

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid (CID 115249968) is 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid is CCC(CNCC1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid?
The InChIKey is ARLNKRIKFLLANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-11(12(15)16)9-13-8-10-4-6-14(2)7-5-10/h10-11,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid?
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 115249968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).