2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile

C16H22N2O2 — CID 59960010

IUPAC2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile
SMILESCCCCOc1cc(N2CCOCC2)c(C)cc1C#N
InChIInChI=1S/C16H22N2O2/c1-3-4-7-20-16-11-15(13(2)10-14(16)12-17)18-5-8-19-9-6-18/h10-11H,3-9H2,1-2H3
InChIKeyNHDNRRANWSEKNI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.88
Rot. Bonds5

About 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile

2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile (PubChem CID 59960010) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile
PubChem CID59960010
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile
SMILESCCCCOc1cc(N2CCOCC2)c(C)cc1C#N
InChIInChI=1S/C16H22N2O2/c1-3-4-7-20-16-11-15(13(2)10-14(16)12-17)18-5-8-19-9-6-18/h10-11H,3-9H2,1-2H3
InChIKeyNHDNRRANWSEKNI-UHFFFAOYSA-N
XLogP2.88
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zinc00236161
CID 614607
3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
7-(Ethylamino)-4,6-dimethyl-3-(morpholin-4-ylmethyl)chromen-2-one
CID 888356
3-[7-(Diethylamino)-2-oxochromen-6-yl]benzonitrile
CID 56594347
[2-Methoxy-4-(morpholin-4-yl)benzylidene]propanedinitrile
CID 1090393
4-Amino-2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]benzonitrile;phosphoric acid
CID 232943
1-(3,5-Dimethyl-4-methoxybenzyl)-4-(2-ethoxyphenyl)piperazine
CID 455433
US9908897, Example 27
CID 118960496
(4R)-2-amino-4-(4-butoxyphenyl)-7-(diethylamino)-4H-chromene-3-carbonitrile
CID 40474007
7-(Diethylamino)-4-(morpholin-4-yl)-2H-1-benzopyran-2-one
CID 14595799
4-(3'-methyl-2,2'-spirobi[2H-1-benzopyran]-7-yl)morpholine
CID 112205
2-[7-(Diethylamino)-4-methyl-2H-chromen-2-ylidene]malononitrile
CID 622081

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile?
The IUPAC name of 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile (CID 59960010) is 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile?
The canonical SMILES for 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile is CCCCOc1cc(N2CCOCC2)c(C)cc1C#N.
What is the InChIKey of 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile?
The InChIKey is NHDNRRANWSEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-4-7-20-16-11-15(13(2)10-14(16)12-17)18-5-8-19-9-6-18/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile?
2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 59960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).