4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid

C15H16N2O2 — CID 116908451

IUPAC4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
SMILESCN(C)C(c1ccncc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c1-17(2)14(12-7-9-16-10-8-12)11-3-5-13(6-4-11)15(18)19/h3-10,14H,1-2H3,(H,18,19)
InChIKeyKHFBPTMQVYSAES-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.43
Rot. Bonds4

About 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid

4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid (PubChem CID 116908451) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
PubChem CID116908451
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
SMILESCN(C)C(c1ccncc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c1-17(2)14(12-7-9-16-10-8-12)11-3-5-13(6-4-11)15(18)19/h3-10,14H,1-2H3,(H,18,19)
InChIKeyKHFBPTMQVYSAES-UHFFFAOYSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[dimethylamino(pyridin-4-yl)methyl]aniline
CID 116907052
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116908445
(2R)-2-(dimethylamino)-2-pyridin-4-ylacetic acid
CID 66718288
2-(dimethylamino)-1-[4-[dimethylamino-[4-[2-(dimethylamino)-2-methylpropanoyl]phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039539
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
terephthalic acid
CID 160582437
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
CID 143679976
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid (CID 116908451) is 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid is CN(C)C(c1ccncc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid?
The InChIKey is KHFBPTMQVYSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-17(2)14(12-7-9-16-10-8-12)11-3-5-13(6-4-11)15(18)19/h3-10,14H,1-2H3,(H,18,19).
What are the key properties of 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid?
4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 116908451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).