[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C14H19N3O2 — CID 116702892

IUPAC[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESCOC(c1noc(-c2cccc(CN)c2)n1)C(C)C
InChIInChI=1S/C14H19N3O2/c1-9(2)12(18-3)13-16-14(19-17-13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,8,15H2,1-3H3
InChIKeyHQHYFRWXMSZJOX-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.54
Rot. Bonds5

About [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 116702892) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
PubChem CID116702892
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESCOC(c1noc(-c2cccc(CN)c2)n1)C(C)C
InChIInChI=1S/C14H19N3O2/c1-9(2)12(18-3)13-16-14(19-17-13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,8,15H2,1-3H3
InChIKeyHQHYFRWXMSZJOX-UHFFFAOYSA-N
XLogP2.54
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116703177
[3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 64539022
2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702974
5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-amine
CID 65417709
[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 60894269
2-chloro-6-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051211
[3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116740949
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965239
2-[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine
CID 115345482
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733802
2-[4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116703234
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The IUPAC name of [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 116702892) is [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The canonical SMILES for [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is COC(c1noc(-c2cccc(CN)c2)n1)C(C)C.
What is the InChIKey of [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The InChIKey is HQHYFRWXMSZJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)12(18-3)13-16-14(19-17-13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,8,15H2,1-3H3.
What are the key properties of [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 261.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 116702892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).