2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one

C16H20N2O3 — CID 107366967

IUPAC2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one
SMILESNCCCN(Cc1ccccc1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C16H20N2O3/c17-7-4-8-18(10-13-5-2-1-3-6-13)11-14-9-15(19)16(20)12-21-14/h1-3,5-6,9,12,20H,4,7-8,10-11,17H2
InChIKeyCXFSHJVRYNUYIU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.70
Rot. Bonds7

About 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one

2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 107366967) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID107366967
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one
SMILESNCCCN(Cc1ccccc1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C16H20N2O3/c17-7-4-8-18(10-13-5-2-1-3-6-13)11-14-9-15(19)16(20)12-21-14/h1-3,5-6,9,12,20H,4,7-8,10-11,17H2
InChIKeyCXFSHJVRYNUYIU-UHFFFAOYSA-N
XLogP1.70
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60685068
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N'-benzyl-N'-(2-methylidenebutyl)propane-1,3-diamine
CID 107367618
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine
CID 107367143
2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride
CID 120871851
1-(3-aminopropyl)cyclopropan-1-ol;1-[3-(dibenzylamino)propyl]cyclopropan-1-ol
CID 165025953
4-[[3-aminopropyl(benzyl)amino]methyl]-N-phenylbenzohydrazide
CID 69232522
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
5-[2-aminoethyl(benzyl)amino]pentan-1-ol
CID 62229179
5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]pyran-4-one
CID 60683914

Frequently Asked Questions

What is the IUPAC name of 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one (CID 107366967) is 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one is NCCCN(Cc1ccccc1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is CXFSHJVRYNUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-7-4-8-18(10-13-5-2-1-3-6-13)11-14-9-15(19)16(20)12-21-14/h1-3,5-6,9,12,20H,4,7-8,10-11,17H2.
What are the key properties of 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 288.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 107366967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).