3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid

C16H18N2O3 — CID 118927518

IUPAC3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)NCc1cccnc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-11(2)18-10-13-6-4-8-17-15(13)21-14-7-3-5-12(9-14)16(19)20/h3-9,11,18H,10H2,1-2H3,(H,19,20)
InChIKeyZVFCMKCKWWGUQK-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.07
Rot. Bonds6

About 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid

3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 118927518) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID118927518
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)NCc1cccnc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-11(2)18-10-13-6-4-8-17-15(13)21-14-7-3-5-12(9-14)16(19)20/h3-9,11,18H,10H2,1-2H3,(H,19,20)
InChIKeyZVFCMKCKWWGUQK-UHFFFAOYSA-N
XLogP3.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid (CID 118927518) is 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid is CC(C)NCc1cccnc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is ZVFCMKCKWWGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)18-10-13-6-4-8-17-15(13)21-14-7-3-5-12(9-14)16(19)20/h3-9,11,18H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid?
3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 118927518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).