3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile

C16H20N4O — CID 63015009

IUPAC3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)Cc1nccn1C
InChIInChI=1S/C16H20N4O/c1-19(13-16-18-7-9-20(16)2)8-4-10-21-15-6-3-5-14(11-15)12-17/h3,5-7,9,11H,4,8,10,13H2,1-2H3
InChIKeyKTDPBDRNXHXFPT-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.19
Rot. Bonds7

About 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile

3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile (PubChem CID 63015009) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
PubChem CID63015009
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)Cc1nccn1C
InChIInChI=1S/C16H20N4O/c1-19(13-16-18-7-9-20(16)2)8-4-10-21-15-6-3-5-14(11-15)12-17/h3,5-7,9,11H,4,8,10,13H2,1-2H3
InChIKeyKTDPBDRNXHXFPT-UHFFFAOYSA-N
XLogP2.19
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
6-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]hexan-1-amine
CID 63026955
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
3-[methyl-(1-methylimidazol-2-yl)amino]benzonitrile
CID 62981408
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile (CID 63015009) is 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile is CN(CCCOc1cccc(C#N)c1)Cc1nccn1C.
What is the InChIKey of 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile?
The InChIKey is KTDPBDRNXHXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19(13-16-18-7-9-20(16)2)8-4-10-21-15-6-3-5-14(11-15)12-17/h3,5-7,9,11H,4,8,10,13H2,1-2H3.
What are the key properties of 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile?
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 63015009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).