3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

C19H22ClN3O2 — CID 120839792

IUPAC3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(-c2ccccc2OCc2ccccc2)no1.Cl
InChIInChI=1S/C19H21N3O2.ClH/c1-13(14(2)20)19-21-18(22-24-19)16-10-6-7-11-17(16)23-12-15-8-4-3-5-9-15;/h3-11,13-14H,12,20H2,1-2H3;1H
InChIKeyXQQQFMNCGCRCJP-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.19
Rot. Bonds6

About 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (PubChem CID 120839792) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
PubChem CID120839792
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(-c2ccccc2OCc2ccccc2)no1.Cl
InChIInChI=1S/C19H21N3O2.ClH/c1-13(14(2)20)19-21-18(22-24-19)16-10-6-7-11-17(16)23-12-15-8-4-3-5-9-15;/h3-11,13-14H,12,20H2,1-2H3;1H
InChIKeyXQQQFMNCGCRCJP-UHFFFAOYSA-N
XLogP4.19
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120840664
3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115534479
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63352229
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
CID 120835072
1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 56810229
2-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
CID 23010388
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346270
2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115533112
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
1-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 99611202
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
3-methyl-5-(2-phenylmethoxyphenyl)-[1,2]oxazolo[4,5-b]pyridine
CID 134806295

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The IUPAC name of 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (CID 120839792) is 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.
What is the SMILES notation for 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The canonical SMILES for 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is CC(N)C(C)c1nc(-c2ccccc2OCc2ccccc2)no1.Cl.
What is the InChIKey of 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The InChIKey is XQQQFMNCGCRCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c1-13(14(2)20)19-21-18(22-24-19)16-10-6-7-11-17(16)23-12-15-8-4-3-5-9-15;/h3-11,13-14H,12,20H2,1-2H3;1H.
What are the key properties of 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is sourced from PubChem (CID 120839792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).