4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid

C17H18N2O2 — CID 122034848

IUPAC4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C3CCC3)cn2)cc1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-6-4-12(5-7-14)10-18-16-9-8-15(11-19-16)13-2-1-3-13/h4-9,11,13H,1-3,10H2,(H,18,19)(H,20,21)
InChIKeyHDXQFTQHVMUCLE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.66
Rot. Bonds5

About 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid

4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 122034848) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID122034848
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C3CCC3)cn2)cc1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-6-4-12(5-7-14)10-18-16-9-8-15(11-19-16)13-2-1-3-13/h4-9,11,13H,1-3,10H2,(H,18,19)(H,20,21)
InChIKeyHDXQFTQHVMUCLE-UHFFFAOYSA-N
XLogP3.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-cyclopropylpyridin-2-amine
CID 171486332
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
4-[(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)methyl]benzoic acid
CID 122035144
4-[[(5-cyclopropyl-1,2-oxazol-4-yl)amino]methyl]benzoic acid
CID 122035283
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
[6-(benzylamino)-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 28766355
4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid
CID 123440480
6-[3-(cyclopropylamino)propylamino]pyridine-3-carboxylic acid
CID 61404521

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid (CID 122034848) is 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(C3CCC3)cn2)cc1.
What is the InChIKey of 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is HDXQFTQHVMUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)14-6-4-12(5-7-14)10-18-16-9-8-15(11-19-16)13-2-1-3-13/h4-9,11,13H,1-3,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid?
4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).