4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile

C16H22N2O2 — CID 43611129

IUPAC4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C16H22N2O2/c1-18(15-7-11-19-12-8-15)9-2-10-20-16-5-3-14(13-17)4-6-16/h3-6,15H,2,7-12H2,1H3
InChIKeyVPGOUYVKPBDALI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds6

About 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile

4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile (PubChem CID 43611129) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
PubChem CID43611129
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C16H22N2O2/c1-18(15-7-11-19-12-8-15)9-2-10-20-16-5-3-14(13-17)4-6-16/h3-6,15H,2,7-12H2,1H3
InChIKeyVPGOUYVKPBDALI-UHFFFAOYSA-N
XLogP2.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
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

4-[2-[methyl(pyrrolidin-3-yl)amino]ethoxy]benzonitrile
CID 55173155
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
CID 43611392
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
4-[3-[cyclopropylmethyl(propan-2-yl)amino]propoxy]benzonitrile
CID 60967322
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
N-[3-(4-bromophenoxy)propyl]-N-methylcyclohexanamine
CID 5262176
(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96574016
4-[2-[cyclopentyl(ethyl)amino]ethoxy]benzonitrile
CID 43541120
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
N-[3-[2-(aminomethyl)phenoxy]propyl]-N-methyloxan-4-amine
CID 43610827
4-[3-[methyl-(4-methylcyclohexyl)amino]propoxy]aniline
CID 61439026

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile (CID 43611129) is 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile is CN(CCCOc1ccc(C#N)cc1)C1CCOCC1.
What is the InChIKey of 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
The InChIKey is VPGOUYVKPBDALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(15-7-11-19-12-8-15)9-2-10-20-16-5-3-14(13-17)4-6-16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile?
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43611129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).