(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C11H21N3O2 — CID 104880958

IUPAC(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCOCc1noc([C@@H](N)CC(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-4-5-15-7-10-13-11(16-14-10)9(12)6-8(2)3/h8-9H,4-7,12H2,1-3H3/t9-/m0/s1
InChIKeyRBEPEXCINWIBJS-VIFPVBQESA-N
MW227.31 g/mol
LogP2.04
Rot. Bonds7

About (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104880958) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104880958
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCOCc1noc([C@@H](N)CC(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-4-5-15-7-10-13-11(16-14-10)9(12)6-8(2)3/h8-9H,4-7,12H2,1-3H3/t9-/m0/s1
InChIKeyRBEPEXCINWIBJS-VIFPVBQESA-N
XLogP2.04
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.04
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

(1R)-1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 106814666
cyclopropyl-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62696516
3-phenyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 114917967
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65094593
5-(diethoxymethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 55243254
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350881
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94241265
3-methyl-1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43108787
5-[(1S)-1-amino-3-methylbutyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 104904371

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104880958) is (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCOCc1noc([C@@H](N)CC(C)C)n1.
What is the InChIKey of (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is RBEPEXCINWIBJS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O2/c1-4-5-15-7-10-13-11(16-14-10)9(12)6-8(2)3/h8-9H,4-7,12H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 227.31 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104880958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).