2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride

C17H23ClN2O3 — CID 120871851

IUPAC2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride
SMILESCOc1coc(CN(CCN)CCc2ccccc2)cc1=O.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-21-17-13-22-15(11-16(17)20)12-19(10-8-18)9-7-14-5-3-2-4-6-14;/h2-6,11,13H,7-10,12,18H2,1H3;1H
InChIKeyDEFLZBKWDLECEA-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.07
Rot. Bonds8

About 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride

2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride (PubChem CID 120871851) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride
PubChem CID120871851
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride
SMILESCOc1coc(CN(CCN)CCc2ccccc2)cc1=O.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-21-17-13-22-15(11-16(17)20)12-19(10-8-18)9-7-14-5-3-2-4-6-14;/h2-6,11,13H,7-10,12,18H2,1H3;1H
InChIKeyDEFLZBKWDLECEA-UHFFFAOYSA-N
XLogP2.07
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(3-methoxythiophen-2-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912912
methyl 5-[[2-aminoethyl(2-phenylethyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 120912761
N'-[(3-methoxythiophen-2-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912913
N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912637
N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912594
N'-(2-methoxyethyl)-N'-(2-phenylethyl)ethane-1,2-diamine
CID 115869763
2-[2-aminoethyl(2-phenylethyl)amino]-N-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 120871664
N'-(2-phenylethyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120872561
N'-(2-phenylethyl)-N'-[(3-phenyl-1,2-oxazol-5-yl)methyl]ethane-1,2-diamine
CID 120871706
N'-(2-ethylsulfonylethyl)-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871608
2-[[3-aminopropyl(benzyl)amino]methyl]-5-hydroxypyran-4-one
CID 107366967
N'-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride?
The IUPAC name of 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride (CID 120871851) is 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride.
What is the SMILES notation for 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride?
The canonical SMILES for 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride is COc1coc(CN(CCN)CCc2ccccc2)cc1=O.Cl.
What is the InChIKey of 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride?
The InChIKey is DEFLZBKWDLECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.ClH/c1-21-17-13-22-15(11-16(17)20)12-19(10-8-18)9-7-14-5-3-2-4-6-14;/h2-6,11,13H,7-10,12,18H2,1H3;1H.
What are the key properties of 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride?
2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride is sourced from PubChem (CID 120871851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).