3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline

C15H21N3O2 — CID 95624519

IUPAC3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
SMILESCCCCOc1cccc(N[C@@H](C)c2nnc(C)o2)c1
InChIInChI=1S/C15H21N3O2/c1-4-5-9-19-14-8-6-7-13(10-14)16-11(2)15-18-17-12(3)20-15/h6-8,10-11,16H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyRLYLRRCLSJYWRZ-NSHDSACASA-N
MW275.35 g/mol
LogP3.73
Rot. Bonds7

About 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline

3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline (PubChem CID 95624519) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
PubChem CID95624519
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
SMILESCCCCOc1cccc(N[C@@H](C)c2nnc(C)o2)c1
InChIInChI=1S/C15H21N3O2/c1-4-5-9-19-14-8-6-7-13(10-14)16-11(2)15-18-17-12(3)20-15/h6-8,10-11,16H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyRLYLRRCLSJYWRZ-NSHDSACASA-N
XLogP3.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.73
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-butoxy-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 56788826
3-[(3-fluorophenoxy)methyl]-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 56788798
3-octoxy-N-propan-2-ylaniline
CID 139718157
N-heptan-2-yl-3-propoxyaniline
CID 43693607
N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 96531145
N-[1-(5-methylthiophen-2-yl)ethyl]-3-propoxyaniline
CID 43693725
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
3-ethoxy-N-undecan-6-ylaniline
CID 63453491
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
CID 106757585
3-butoxy-N-octylaniline
CID 54800685
3-(2-methoxyethoxy)-N-pentan-3-ylaniline
CID 54864774

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline (CID 95624519) is 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline is CCCCOc1cccc(N[C@@H](C)c2nnc(C)o2)c1.
What is the InChIKey of 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The InChIKey is RLYLRRCLSJYWRZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-5-9-19-14-8-6-7-13(10-14)16-11(2)15-18-17-12(3)20-15/h6-8,10-11,16H,4-5,9H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline has a molecular weight of 275.35 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 95624519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).