2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol

C12H16N4O2 — CID 120750422

IUPAC2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
SMILESNCc1nc(CN(CCO)c2ccccc2)no1
InChIInChI=1S/C12H16N4O2/c13-8-12-14-11(15-18-12)9-16(6-7-17)10-4-2-1-3-5-10/h1-5,17H,6-9,13H2
InChIKeyPBONGVWHDPWEQR-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.53
Rot. Bonds6

About 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol

2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol (PubChem CID 120750422) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
PubChem CID120750422
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
SMILESNCc1nc(CN(CCO)c2ccccc2)no1
InChIInChI=1S/C12H16N4O2/c13-8-12-14-11(15-18-12)9-16(6-7-17)10-4-2-1-3-5-10/h1-5,17H,6-9,13H2
InChIKeyPBONGVWHDPWEQR-UHFFFAOYSA-N
XLogP0.53
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(cyclopropylmethyl)aniline;hydrochloride
CID 120752301
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
3-[N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]anilino]propan-1-ol
CID 111860036
N,N'-bis[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N'-diphenylethane-1,2-diamine
CID 71866216
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-[(2-methoxyphenyl)methyl]amino]ethanol
CID 120751171
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-2-phenylethanamine
CID 120750424
2-[N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]anilino]ethanol
CID 110881468
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
CID 120751290
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]-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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol?
The IUPAC name of 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol (CID 120750422) is 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol.
What is the SMILES notation for 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol?
The canonical SMILES for 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol is NCc1nc(CN(CCO)c2ccccc2)no1.
What is the InChIKey of 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol?
The InChIKey is PBONGVWHDPWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-8-12-14-11(15-18-12)9-16(6-7-17)10-4-2-1-3-5-10/h1-5,17H,6-9,13H2.
What are the key properties of 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol?
2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol has a molecular weight of 248.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol is sourced from PubChem (CID 120750422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).