2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

C16H24N2O2 — CID 56704647

IUPAC2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)CC1CCN(C)C1
InChIInChI=1S/C16H24N2O2/c1-3-18(11-13-8-9-17(2)10-13)12-14-6-4-5-7-15(14)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyCHRHVKZZDCYINV-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.16
Rot. Bonds6

About 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 56704647) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID56704647
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)CC1CCN(C)C1
InChIInChI=1S/C16H24N2O2/c1-3-18(11-13-8-9-17(2)10-13)12-14-6-4-5-7-15(14)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyCHRHVKZZDCYINV-UHFFFAOYSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[cyclopropylmethyl(ethyl)amino]methyl]benzoic acid
CID 63956833
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
CID 107119511
N-[(1-methylpyrrolidin-3-yl)methyl]-N-(quinolin-2-ylmethyl)ethanamine
CID 50978297
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
2-[(3S)-3-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]ethanol
CID 96554129
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzohydrazide
CID 63574180
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
N-[(2,3-difluorophenyl)methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 30852616
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-(2-methylphenyl)propan-1-one
CID 63274696
1-(2-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170858

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (CID 56704647) is 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is CCN(Cc1ccccc1C(=O)O)CC1CCN(C)C1.
What is the InChIKey of 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is CHRHVKZZDCYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-18(11-13-8-9-17(2)10-13)12-14-6-4-5-7-15(14)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 56704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).