[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C16H23ClN4O — CID 120773740

IUPAC[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2nc(Cc3ccccc3)no2)C1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-16(11-17)7-8-20(12-16)10-15-18-14(19-21-15)9-13-5-3-2-4-6-13;/h2-6H,7-12,17H2,1H3;1H
InChIKeyBVEKMVVIMYDPLK-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.25
Rot. Bonds5

About [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120773740) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120773740
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2nc(Cc3ccccc3)no2)C1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-16(11-17)7-8-20(12-16)10-15-18-14(19-21-15)9-13-5-3-2-4-6-13;/h2-6H,7-12,17H2,1H3;1H
InChIKeyBVEKMVVIMYDPLK-UHFFFAOYSA-N
XLogP2.25
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773741
[3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120771610
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813128
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120772875
[3-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967303
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771783
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319

Frequently Asked Questions

What is the IUPAC name of [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120773740) is [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2nc(Cc3ccccc3)no2)C1.Cl.
What is the InChIKey of [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is BVEKMVVIMYDPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-16(11-17)7-8-20(12-16)10-15-18-14(19-21-15)9-13-5-3-2-4-6-13;/h2-6H,7-12,17H2,1H3;1H.
What are the key properties of [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120773740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).