2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile

C15H22FN3 — CID 79513302

IUPAC2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
SMILESCC(C)CN(CCN(C)C)c1cccc(F)c1C#N
InChIInChI=1S/C15H22FN3/c1-12(2)11-19(9-8-18(3)4)15-7-5-6-14(16)13(15)10-17/h5-7,12H,8-9,11H2,1-4H3
InChIKeySBXGEMWDERAWFR-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile

2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile (PubChem CID 79513302) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
PubChem CID79513302
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
SMILESCC(C)CN(CCN(C)C)c1cccc(F)c1C#N
InChIInChI=1S/C15H22FN3/c1-12(2)11-19(9-8-18(3)4)15-7-5-6-14(16)13(15)10-17/h5-7,12H,8-9,11H2,1-4H3
InChIKeySBXGEMWDERAWFR-UHFFFAOYSA-N
XLogP2.72
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(dimethylamino)propan-2-yl-ethylamino]-6-fluorobenzonitrile
CID 103188867
2-fluoro-6-[methyl(4-methylpentan-2-yl)amino]benzonitrile
CID 78958831
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-fluoro-6-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 115765243
2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-[cyclobutyl(methyl)amino]-6-fluorobenzonitrile
CID 115650123
2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
CID 79513207
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-6-fluorobenzonitrile
CID 79662117
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-fluoro-6-(4-fluoro-N-methylanilino)benzonitrile
CID 79513223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile (CID 79513302) is 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile is CC(C)CN(CCN(C)C)c1cccc(F)c1C#N.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile?
The InChIKey is SBXGEMWDERAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-12(2)11-19(9-8-18(3)4)15-7-5-6-14(16)13(15)10-17/h5-7,12H,8-9,11H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile?
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 79513302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).