2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol

C23H27N3O2 — CID 102344636

IUPAC2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccccc1)CC(O)CNCc1ccccn1
InChIInChI=1S/C23H27N3O2/c27-22(15-24-14-21-11-6-7-13-25-21)18-26(16-19-8-2-1-3-9-19)17-20-10-4-5-12-23(20)28/h1-13,22,24,27-28H,14-18H2
InChIKeyYMHSGWMJVNAYJZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.94
Rot. Bonds10

About 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol

2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol (PubChem CID 102344636) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol
PubChem CID102344636
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccccc1)CC(O)CNCc1ccccn1
InChIInChI=1S/C23H27N3O2/c27-22(15-24-14-21-11-6-7-13-25-21)18-26(16-19-8-2-1-3-9-19)17-20-10-4-5-12-23(20)28/h1-13,22,24,27-28H,14-18H2
InChIKeyYMHSGWMJVNAYJZ-UHFFFAOYSA-N
XLogP2.94
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
1-[bis(2-pyridin-2-ylethyl)amino]-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 101479636
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
CID 59750951
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 143631475
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
1-pyrazol-1-yl-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60901076
(2R,3R,4R,5S)-6-(pyridin-2-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797314
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
2-[benzyl-(2-phenylacetyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133148969

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol?
The IUPAC name of 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol (CID 102344636) is 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol?
The canonical SMILES for 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol is Oc1ccccc1CN(Cc1ccccc1)CC(O)CNCc1ccccn1.
What is the InChIKey of 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol?
The InChIKey is YMHSGWMJVNAYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22(15-24-14-21-11-6-7-13-25-21)18-26(16-19-8-2-1-3-9-19)17-20-10-4-5-12-23(20)28/h1-13,22,24,27-28H,14-18H2.
What are the key properties of 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol?
2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol has a molecular weight of 377.49 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol is sourced from PubChem (CID 102344636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).