2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile

C15H20N2O2 — CID 62989022

IUPAC2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCCOCC1
InChIInChI=1S/C15H20N2O2/c16-13-14-5-1-2-6-15(14)19-11-4-8-17-7-3-10-18-12-9-17/h1-2,5-6H,3-4,7-12H2
InChIKeyYOFCSYHJNUQMAM-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile

2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile (PubChem CID 62989022) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
PubChem CID62989022
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCCOCC1
InChIInChI=1S/C15H20N2O2/c16-13-14-5-1-2-6-15(14)19-11-4-8-17-7-3-10-18-12-9-17/h1-2,5-6H,3-4,7-12H2
InChIKeyYOFCSYHJNUQMAM-UHFFFAOYSA-N
XLogP2.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 174668290
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
CID 86825032

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile (CID 62989022) is 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile is N#Cc1ccccc1OCCCN1CCCOCC1.
What is the InChIKey of 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile?
The InChIKey is YOFCSYHJNUQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-13-14-5-1-2-6-15(14)19-11-4-8-17-7-3-10-18-12-9-17/h1-2,5-6H,3-4,7-12H2.
What are the key properties of 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile?
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 62989022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).