2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid

C15H22N2O2 — CID 105345955

IUPAC2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(CN)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-11(15(18)19)14-4-2-12(3-5-14)9-17-7-6-13(8-16)10-17/h2-5,11,13H,6-10,16H2,1H3,(H,18,19)
InChIKeyYITXAGBTBQHIDO-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid

2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 105345955) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID105345955
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(CN)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-11(15(18)19)14-4-2-12(3-5-14)9-17-7-6-13(8-16)10-17/h2-5,11,13H,6-10,16H2,1H3,(H,18,19)
InChIKeyYITXAGBTBQHIDO-UHFFFAOYSA-N
XLogP1.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 105345641
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 102959361
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345668
2-[4-[(4-ethoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345726
[1-[(4-trimethylsilylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 103438151
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 62069126
2-[4-[(3,4-dimethylpiperidin-1-yl)methyl]phenyl]propanehydrazide
CID 105352099
[(3S)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 95223952
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 64566086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid (CID 105345955) is 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCC(CN)C2)cc1.
What is the InChIKey of 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is YITXAGBTBQHIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(15(18)19)14-4-2-12(3-5-14)9-17-7-6-13(8-16)10-17/h2-5,11,13H,6-10,16H2,1H3,(H,18,19).
What are the key properties of 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).