[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine

C14H20N4O — CID 120750487

IUPAC[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCc1ccc(CN(C)Cc2noc(CN)n2)cc1
InChIInChI=1S/C14H20N4O/c1-3-11-4-6-12(7-5-11)9-18(2)10-13-16-14(8-15)19-17-13/h4-7H,3,8-10,15H2,1-2H3
InChIKeyLDJYGDXCQHJIMY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.72
Rot. Bonds6

About [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120750487) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120750487
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCc1ccc(CN(C)Cc2noc(CN)n2)cc1
InChIInChI=1S/C14H20N4O/c1-3-11-4-6-12(7-5-11)9-18(2)10-13-16-14(8-15)19-17-13/h4-7H,3,8-10,15H2,1-2H3
InChIKeyLDJYGDXCQHJIMY-UHFFFAOYSA-N
XLogP1.72
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride
CID 120750920
[3-[[(3,5-dimethoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751120
4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 120750843
[3-[[methyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751743
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
[3-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750648
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
4-[[methyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoic acid
CID 61496101
N'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methylethane-1,2-diamine
CID 62687933

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120750487) is [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine is CCc1ccc(CN(C)Cc2noc(CN)n2)cc1.
What is the InChIKey of [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is LDJYGDXCQHJIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-3-11-4-6-12(7-5-11)9-18(2)10-13-16-14(8-15)19-17-13/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 260.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120750487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).