(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine

C21H27N3O2 — CID 145378560

IUPAC(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine
SMILESCCCCOc1ccc2cc(-c3noc([C@H](CCC)NC)n3)ccc2c1
InChIInChI=1S/C21H27N3O2/c1-4-6-12-25-18-11-10-15-13-17(9-8-16(15)14-18)20-23-21(26-24-20)19(22-3)7-5-2/h8-11,13-14,19,22H,4-7,12H2,1-3H3/t19-/m0/s1
InChIKeyZHPOZAUWRGZKIB-IBGZPJMESA-N
MW353.47 g/mol
LogP5.13
Rot. Bonds9

About (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine

(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine (PubChem CID 145378560) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine
PubChem CID145378560
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine
SMILESCCCCOc1ccc2cc(-c3noc([C@H](CCC)NC)n3)ccc2c1
InChIInChI=1S/C21H27N3O2/c1-4-6-12-25-18-11-10-15-13-17(9-8-16(15)14-18)20-23-21(26-24-20)19(22-3)7-5-2/h8-11,13-14,19,22H,4-7,12H2,1-3H3/t19-/m0/s1
InChIKeyZHPOZAUWRGZKIB-IBGZPJMESA-N
XLogP5.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.13
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

3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
5-hexan-2-yl-3-[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-1,2,4-oxadiazole
CID 145056816
trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 159219508
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
CID 145056535
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496
5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide
CID 145056874
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine (CID 145378560) is (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine is CCCCOc1ccc2cc(-c3noc([C@H](CCC)NC)n3)ccc2c1.
What is the InChIKey of (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine?
The InChIKey is ZHPOZAUWRGZKIB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-6-12-25-18-11-10-15-13-17(9-8-16(15)14-18)20-23-21(26-24-20)19(22-3)7-5-2/h8-11,13-14,19,22H,4-7,12H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine?
(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine has a molecular weight of 353.47 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 145378560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).