2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid

C17H26N2O2 — CID 103244431

IUPAC2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC2CCCN(C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13(17(20)21)16-7-5-14(6-8-16)10-18-11-15-4-3-9-19(2)12-15/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyAXRKUULOIWUMKS-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid

2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid (PubChem CID 103244431) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid
PubChem CID103244431
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC2CCCN(C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13(17(20)21)16-7-5-14(6-8-16)10-18-11-15-4-3-9-19(2)12-15/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyAXRKUULOIWUMKS-UHFFFAOYSA-N
XLogP2.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
CID 103242573
4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenesulfonamide
CID 62655230
N'-hydroxy-4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77032157
1-(1-methylpiperidin-3-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66410289
1-(1-methylpyrrolidin-3-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 60855756
N-[(4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855729
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
1-(1-methylpiperidin-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]methanamine
CID 64770921
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
methyl 2-[5-[[(1-methylpiperidin-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82893926

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid (CID 103244431) is 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCC2CCCN(C)C2)cc1.
What is the InChIKey of 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid?
The InChIKey is AXRKUULOIWUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(17(20)21)16-7-5-14(6-8-16)10-18-11-15-4-3-9-19(2)12-15/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103244431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).