2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C16H22N4O — CID 114524197

IUPAC2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC(C)Cc1nc(CN2CCc3cccc(N)c3C2)no1
InChIInChI=1S/C16H22N4O/c1-11(2)8-16-18-15(19-21-16)10-20-7-6-12-4-3-5-14(17)13(12)9-20/h3-5,11H,6-10,17H2,1-2H3
InChIKeySXIYSBKJUVJGFS-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.41
Rot. Bonds4

About 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524197) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524197
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC(C)Cc1nc(CN2CCc3cccc(N)c3C2)no1
InChIInChI=1S/C16H22N4O/c1-11(2)8-16-18-15(19-21-16)10-20-7-6-12-4-3-5-14(17)13(12)9-20/h3-5,11H,6-10,17H2,1-2H3
InChIKeySXIYSBKJUVJGFS-UHFFFAOYSA-N
XLogP2.41
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydroindol-7-amine
CID 114456594
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522540
3-(1,3-benzodioxol-5-yl)-5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56743474
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016
2-[(2-propylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114556435
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522622
4-[1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]phenol
CID 60506197
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933
2-[(4-amino-3-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine;hydrochloride
CID 118705147

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524197) is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine is CC(C)Cc1nc(CN2CCc3cccc(N)c3C2)no1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is SXIYSBKJUVJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)8-16-18-15(19-21-16)10-20-7-6-12-4-3-5-14(17)13(12)9-20/h3-5,11H,6-10,17H2,1-2H3.
What are the key properties of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 286.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).