4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid

C20H19N3O3 — CID 170647034

IUPAC4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid
SMILESNCc1cccc(NCc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIInChI=1S/C20H19N3O3/c21-9-13-2-1-3-17(7-13)23-11-14-6-16(12-22-10-14)15-4-5-18(20(25)26)19(24)8-15/h1-8,10,12,23-24H,9,11,21H2,(H,25,26)
InChIKeyNVZDKIDFGUMUNF-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.22
Rot. Bonds6

About 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid

4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid (PubChem CID 170647034) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid
PubChem CID170647034
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid
SMILESNCc1cccc(NCc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIInChI=1S/C20H19N3O3/c21-9-13-2-1-3-17(7-13)23-11-14-6-16(12-22-10-14)15-4-5-18(20(25)26)19(24)8-15/h1-8,10,12,23-24H,9,11,21H2,(H,25,26)
InChIKeyNVZDKIDFGUMUNF-UHFFFAOYSA-N
XLogP3.22
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid (CID 170647034) is 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid is NCc1cccc(NCc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1.
What is the InChIKey of 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid?
The InChIKey is NVZDKIDFGUMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-9-13-2-1-3-17(7-13)23-11-14-6-16(12-22-10-14)15-4-5-18(20(25)26)19(24)8-15/h1-8,10,12,23-24H,9,11,21H2,(H,25,26).
What are the key properties of 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid?
4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170647034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).