3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid

C14H28N2O2 — CID 119123946

IUPAC3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCCCCN(C)CC1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-8-15(2)12-13-5-9-16(10-6-13)11-7-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyXDXDMNYUMQESPB-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.90
Rot. Bonds8

About 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 119123946) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID119123946
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCCCCN(C)CC1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-8-15(2)12-13-5-9-16(10-6-13)11-7-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyXDXDMNYUMQESPB-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119134803
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60505380
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 110898679
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
butane;N-[(1-butylpiperidin-4-yl)methyl]-N-methylethanamine
CID 156795126
N-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butan-1-amine
CID 64585741
N-methyl-N-[[1-(2-pyridin-4-ylethyl)piperidin-4-yl]methyl]butan-1-amine
CID 78899315
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 63663822
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butan-2-one
CID 63236414
(2S)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164403
2-[4-[[methyl(3-methylsulfonylpropyl)amino]methyl]piperidin-1-yl]ethanol
CID 56802566
3-[[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methyl]benzamide
CID 87014882

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid (CID 119123946) is 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid is CCCCN(C)CC1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is XDXDMNYUMQESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-3-4-8-15(2)12-13-5-9-16(10-6-13)11-7-14(17)18/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119123946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).