3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid

C13H20N2O2 — CID 63695430

IUPAC3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
SMILESCN(C)CCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H20N2O2/c1-14(2)7-8-15(3)10-11-5-4-6-12(9-11)13(16)17/h4-6,9H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyORDKBASMSGDJHT-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.38
Rot. Bonds6

About 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid

3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid (PubChem CID 63695430) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
PubChem CID63695430
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
SMILESCN(C)CCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H20N2O2/c1-14(2)7-8-15(3)10-11-5-4-6-12(9-11)13(16)17/h4-6,9H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyORDKBASMSGDJHT-UHFFFAOYSA-N
XLogP1.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43271448
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CID 65486667
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3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
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3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid (CID 63695430) is 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid is CN(C)CCN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is ORDKBASMSGDJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14(2)7-8-15(3)10-11-5-4-6-12(9-11)13(16)17/h4-6,9H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid?
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 63695430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).