4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol

C13H15N3O — CID 115037219

IUPAC4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol
SMILESNCc1cnccc1NCc1ccc(O)cc1
InChIInChI=1S/C13H15N3O/c14-7-11-9-15-6-5-13(11)16-8-10-1-3-12(17)4-2-10/h1-6,9,17H,7-8,14H2,(H,15,16)
InChIKeyPUFVTWYWNQWQFK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.86
Rot. Bonds4

About 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol

4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol (PubChem CID 115037219) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol
PubChem CID115037219
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol
SMILESNCc1cnccc1NCc1ccc(O)cc1
InChIInChI=1S/C13H15N3O/c14-7-11-9-15-6-5-13(11)16-8-10-1-3-12(17)4-2-10/h1-6,9,17H,7-8,14H2,(H,15,16)
InChIKeyPUFVTWYWNQWQFK-UHFFFAOYSA-N
XLogP1.86
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol?
The IUPAC name of 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol (CID 115037219) is 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol is NCc1cnccc1NCc1ccc(O)cc1.
What is the InChIKey of 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol?
The InChIKey is PUFVTWYWNQWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-7-11-9-15-6-5-13(11)16-8-10-1-3-12(17)4-2-10/h1-6,9,17H,7-8,14H2,(H,15,16).
What are the key properties of 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol?
4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol has a molecular weight of 229.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(aminomethyl)-4-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 115037219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).