4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride

C13H19ClN4O3 — CID 120750843

IUPAC4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(CN(C)Cc2noc(CN)n2)ccc1O.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-17(8-12-15-13(6-14)20-16-12)7-9-3-4-10(18)11(5-9)19-2;/h3-5,18H,6-8,14H2,1-2H3;1H
InChIKeyRPTDUCOECSKCHO-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.30
Rot. Bonds6

About 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride

4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride (PubChem CID 120750843) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride
PubChem CID120750843
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(CN(C)Cc2noc(CN)n2)ccc1O.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-17(8-12-15-13(6-14)20-16-12)7-9-3-4-10(18)11(5-9)19-2;/h3-5,18H,6-8,14H2,1-2H3;1H
InChIKeyRPTDUCOECSKCHO-UHFFFAOYSA-N
XLogP1.30
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride with MolForge

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Related Compounds

[3-[[(3,5-dimethoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751120
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750487
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
[3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750482
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methoxyphenoxy)-N-methylethanamine;hydrochloride
CID 120751201
[3-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750648
4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
[3-[[methyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751743
4-(fluoromethyl)-2-methoxyphenol
CID 84650348

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride (CID 120750843) is 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride is COc1cc(CN(C)Cc2noc(CN)n2)ccc1O.Cl.
What is the InChIKey of 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride?
The InChIKey is RPTDUCOECSKCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.ClH/c1-17(8-12-15-13(6-14)20-16-12)7-9-3-4-10(18)11(5-9)19-2;/h3-5,18H,6-8,14H2,1-2H3;1H.
What are the key properties of 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride?
4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 120750843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).