3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid

C18H22N2O3 — CID 122030752

IUPAC3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCCCCOc1ncccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-2-3-10-23-17-16(8-5-9-20-17)13-19-12-14-6-4-7-15(11-14)18(21)22/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,21,22)
InChIKeyWAEDAMAHNIFOSM-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.25
Rot. Bonds9

About 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid

3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 122030752) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID122030752
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCCCCOc1ncccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-2-3-10-23-17-16(8-5-9-20-17)13-19-12-14-6-4-7-15(11-14)18(21)22/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,21,22)
InChIKeyWAEDAMAHNIFOSM-UHFFFAOYSA-N
XLogP3.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
N-[(2-heptoxy-3-pyridinyl)methyl]propan-1-amine
CID 63490010
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 122032383
(2R)-N-[(2-butoxy-3-pyridinyl)methyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 126829299
4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
CID 122030227
N-methyl-1-(2-pentoxy-3-pyridinyl)methanamine
CID 62292620
N-[(2-butoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52760208
2-methyl-N-[(2-octoxy-3-pyridinyl)methyl]propan-1-amine
CID 63488126
N-[(2-butoxy-3-pyridinyl)methyl]but-2-enamide
CID 126809112
5-[[(2-methoxy-3-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608623
N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
CID 166427986

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid (CID 122030752) is 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid is CCCCOc1ncccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is WAEDAMAHNIFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-3-10-23-17-16(8-5-9-20-17)13-19-12-14-6-4-7-15(11-14)18(21)22/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,21,22).
What are the key properties of 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).