acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane

C20H32N2O — CID 145102187

IUPACacetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane
SMILESC#C.CC.CC.CCCCN1CC(Oc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O.2C2H6.C2H2/c1-2-3-7-16-10-14(11-16)17-13-6-4-5-12(8-13)9-15;3*1-2/h4-6,8,14H,2-3,7,10-11H2,1H3;2*1-2H3;1-2H
InChIKeyNZHYVOAGRHKKQU-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.72
Rot. Bonds5

About acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane

acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane (PubChem CID 145102187) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane.

Molecular Properties

Compound Nameacetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane
PubChem CID145102187
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Nameacetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane
SMILESC#C.CC.CC.CCCCN1CC(Oc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O.2C2H6.C2H2/c1-2-3-7-16-10-14(11-16)17-13-6-4-5-12(8-13)9-15;3*1-2/h4-6,8,14H,2-3,7,10-11H2,1H3;2*1-2H3;1-2H
InChIKeyNZHYVOAGRHKKQU-UHFFFAOYSA-N
XLogP4.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
CID 111102144
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
1-methylpiperidin-3-ol;3-(1-methylpiperidin-3-yl)oxybenzonitrile
CID 69045352
3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
CID 57219100
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
CID 19900576
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-piperidin-3-yloxybenzonitrile
CID 22309128

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane?
The IUPAC name of acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane (CID 145102187) is acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane.
What is the SMILES notation for acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane?
The canonical SMILES for acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane is C#C.CC.CC.CCCCN1CC(Oc2cccc(C#N)c2)C1.
What is the InChIKey of acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane?
The InChIKey is NZHYVOAGRHKKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.2C2H6.C2H2/c1-2-3-7-16-10-14(11-16)17-13-6-4-5-12(8-13)9-15;3*1-2/h4-6,8,14H,2-3,7,10-11H2,1H3;2*1-2H3;1-2H.
What are the key properties of acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane?
acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane has a molecular weight of 316.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane is sourced from PubChem (CID 145102187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).