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

C16H23N3O2 — CID 115571404

IUPAC3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H23N3O2/c1-2-3-11-20-12-7-10-17-13-15-18-19-16(21-15)14-8-5-4-6-9-14/h4-6,8-9,17H,2-3,7,10-13H2,1H3
InChIKeyBCIHFSLJIJAPRO-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.03
Rot. Bonds10

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

3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (PubChem CID 115571404) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
PubChem CID115571404
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H23N3O2/c1-2-3-11-20-12-7-10-17-13-15-18-19-16(21-15)14-8-5-4-6-9-14/h4-6,8-9,17H,2-3,7,10-13H2,1H3
InChIKeyBCIHFSLJIJAPRO-UHFFFAOYSA-N
XLogP3.03
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.03
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

2-(3-methylbutoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 62131084
3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentan-3-amine
CID 103746773
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 60647502
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
CID 110652114
2,2-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 115406813
1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclobutan-1-amine
CID 113485458
2,2-dimethyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]propanamide
CID 106276224

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (CID 115571404) is 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is CCCCOCCCNCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is BCIHFSLJIJAPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-11-20-12-7-10-17-13-15-18-19-16(21-15)14-8-5-4-6-9-14/h4-6,8-9,17H,2-3,7,10-13H2,1H3.
What are the key properties of 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115571404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).