3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid

C17H20N2O2 — CID 82183854

IUPAC3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
SMILESCCN(CCc1ccncc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N2O2/c1-2-19(11-8-14-6-9-18-10-7-14)13-15-4-3-5-16(12-15)17(20)21/h3-7,9-10,12H,2,8,11,13H2,1H3,(H,20,21)
InChIKeyDZXSHALUSTVXSC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.84
Rot. Bonds7

About 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid

3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid (PubChem CID 82183854) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
PubChem CID82183854
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
SMILESCCN(CCc1ccncc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N2O2/c1-2-19(11-8-14-6-9-18-10-7-14)13-15-4-3-5-16(12-15)17(20)21/h3-7,9-10,12H,2,8,11,13H2,1H3,(H,20,21)
InChIKeyDZXSHALUSTVXSC-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide
CID 94722766
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
4-[2-[ethyl(1,3-oxazol-2-ylmethyl)amino]ethyl]benzoic acid
CID 167283900
3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 50971333
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
CID 56590718
3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
CID 122029217

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid (CID 82183854) is 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid is CCN(CCc1ccncc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid?
The InChIKey is DZXSHALUSTVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-19(11-8-14-6-9-18-10-7-14)13-15-4-3-5-16(12-15)17(20)21/h3-7,9-10,12H,2,8,11,13H2,1H3,(H,20,21).
What are the key properties of 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid?
3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82183854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).