N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine

C12H21N3O2 — CID 104871455

IUPACN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCc1noc(CCNCCCC2CCCO2)n1
InChIInChI=1S/C12H21N3O2/c1-10-14-12(17-15-10)6-8-13-7-2-4-11-5-3-9-16-11/h11,13H,2-9H2,1H3
InChIKeyBYYRLWRFLMZDCZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.47
Rot. Bonds7

About N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine

N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 104871455) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID104871455
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCc1noc(CCNCCCC2CCCO2)n1
InChIInChI=1S/C12H21N3O2/c1-10-14-12(17-15-10)6-8-13-7-2-4-11-5-3-9-16-11/h11,13H,2-9H2,1H3
InChIKeyBYYRLWRFLMZDCZ-UHFFFAOYSA-N
XLogP1.47
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclobutylmethyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414085
N',N'-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propane-1,3-diamine
CID 106416784
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407536
N-[2-(3-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163255
N-(3-iodopropyl)-3-(oxolan-2-yl)propan-1-amine
CID 114503922
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethanol
CID 106416605
N-[[5-[2-(oxolan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 65159673
N-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163956
N-(2-methylsulfinylethyl)-3-(oxolan-2-yl)propan-1-amine
CID 104668632
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106416534
N-[2-(oxolan-2-yl)ethyl]nonan-1-amine
CID 61039120
6-chloro-N-[3-(oxolan-2-yl)propyl]hexan-1-amine
CID 107845985

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine (CID 104871455) is N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine is Cc1noc(CCNCCCC2CCCO2)n1.
What is the InChIKey of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is BYYRLWRFLMZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10-14-12(17-15-10)6-8-13-7-2-4-11-5-3-9-16-11/h11,13H,2-9H2,1H3.
What are the key properties of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 239.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 104871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).