2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid

C16H24N2O2 — CID 115461655

IUPAC2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
SMILESCCN1CCC(CNCc2ccccc2CC(=O)O)C1
InChIInChI=1S/C16H24N2O2/c1-2-18-8-7-13(12-18)10-17-11-15-6-4-3-5-14(15)9-16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyIBQHRIMVDJPCRP-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.75
Rot. Bonds7

About 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid

2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid (PubChem CID 115461655) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
PubChem CID115461655
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
SMILESCCN1CCC(CNCc2ccccc2CC(=O)O)C1
InChIInChI=1S/C16H24N2O2/c1-2-18-8-7-13(12-18)10-17-11-15-6-4-3-5-14(15)9-16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyIBQHRIMVDJPCRP-UHFFFAOYSA-N
XLogP1.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 80701048
2-[4-[[(1-ethylpiperidin-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103245859
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
2-[[(1-ethylpiperidin-4-yl)methylamino]methyl]aniline
CID 66417480
N-[(5-ethylfuran-2-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 62346349
1-(1-ethylpyrrolidin-3-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60857501
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 115761800
5-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 60855846
N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676
2-[(1-ethylpyrrolidin-3-yl)methylamino]-N-(2-fluorophenyl)acetamide
CID 60856711
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
(E)-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-phenylprop-2-en-1-amine
CID 62339428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid (CID 115461655) is 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid is CCN1CCC(CNCc2ccccc2CC(=O)O)C1.
What is the InChIKey of 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid?
The InChIKey is IBQHRIMVDJPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-18-8-7-13(12-18)10-17-11-15-6-4-3-5-14(15)9-16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid?
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115461655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).