N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine

C16H22N4O2 — CID 120751377

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
SMILESNCc1nc(CN(Cc2ccccc2)CC2CCCO2)no1
InChIInChI=1S/C16H22N4O2/c17-9-16-18-15(19-22-16)12-20(11-14-7-4-8-21-14)10-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2
InChIKeyZATQXTUHFNVENF-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.71
Rot. Bonds7

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine (PubChem CID 120751377) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
PubChem CID120751377
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
SMILESNCc1nc(CN(Cc2ccccc2)CC2CCCO2)no1
InChIInChI=1S/C16H22N4O2/c17-9-16-18-15(19-22-16)12-20(11-14-7-4-8-21-14)10-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2
InChIKeyZATQXTUHFNVENF-UHFFFAOYSA-N
XLogP1.71
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyridin-2-amine
CID 99800051
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-2-phenylethanamine
CID 120750424
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 94541380
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride
CID 120751127
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 94799650
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 51086858
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-2-phenylethanamine
CID 120751247
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanamine
CID 120751413
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 94402643

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine (CID 120751377) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine is NCc1nc(CN(Cc2ccccc2)CC2CCCO2)no1.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine?
The InChIKey is ZATQXTUHFNVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-9-16-18-15(19-22-16)12-20(11-14-7-4-8-21-14)10-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine has a molecular weight of 302.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 120751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).