N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C16H23N3O2 — CID 103648036

IUPACN-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCCCCOc1ccc(CNCCc2nc(C)no2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-4-11-20-15-7-5-14(6-8-15)12-17-10-9-16-18-13(2)19-21-16/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyZAHLTJQAFOHLPX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.89
Rot. Bonds9

About N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103648036) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103648036
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCCCCOc1ccc(CNCCc2nc(C)no2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-4-11-20-15-7-5-14(6-8-15)12-17-10-9-16-18-13(2)19-21-16/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyZAHLTJQAFOHLPX-UHFFFAOYSA-N
XLogP2.89
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.89
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

[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
2-(4-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106416674
N-[(3-ethoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103647923
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
butyl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
CID 106416401
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
N-[[4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 61495179
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416997

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 103648036) is N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is CCCCOc1ccc(CNCCc2nc(C)no2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is ZAHLTJQAFOHLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-11-20-15-7-5-14(6-8-15)12-17-10-9-16-18-13(2)19-21-16/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 289.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103648036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).