2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid

C16H24N2O2 — CID 79319788

IUPAC2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCCN1CCCC1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-3-18-10-6-8-14(18)12-17(2)11-13-7-4-5-9-15(13)16(19)20/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyHXLCEGSDXBEBLA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds6

About 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid (PubChem CID 79319788) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
PubChem CID79319788
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCCN1CCCC1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-3-18-10-6-8-14(18)12-17(2)11-13-7-4-5-9-15(13)16(19)20/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyHXLCEGSDXBEBLA-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]aniline
CID 79303405
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 79311848
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-6-fluorophenol
CID 112616372
5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 79319599
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 79313468
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
2-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]ethyl]aniline
CID 79303181
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
N-[[4-(aminomethyl)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)-N-methylmethanamine
CID 79303419

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid (CID 79319788) is 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid is CCN1CCCC1CN(C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is HXLCEGSDXBEBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-18-10-6-8-14(18)12-17(2)11-13-7-4-5-9-15(13)16(19)20/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid?
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 79319788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).