3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile

C15H21FN4 — CID 56788054

IUPAC3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
SMILESCC(CNc1ccc(C#N)cc1F)N1CCN(C)CC1
InChIInChI=1S/C15H21FN4/c1-12(20-7-5-19(2)6-8-20)11-18-15-4-3-13(10-17)9-14(15)16/h3-4,9,12,18H,5-8,11H2,1-2H3
InChIKeySODDKYSHBXTQKG-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.75
Rot. Bonds4

About 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile

3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile (PubChem CID 56788054) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
PubChem CID56788054
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
SMILESCC(CNc1ccc(C#N)cc1F)N1CCN(C)CC1
InChIInChI=1S/C15H21FN4/c1-12(20-7-5-19(2)6-8-20)11-18-15-4-3-13(10-17)9-14(15)16/h3-4,9,12,18H,5-8,11H2,1-2H3
InChIKeySODDKYSHBXTQKG-UHFFFAOYSA-N
XLogP1.75
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
6-[2-(4-methylpiperazin-1-yl)propylamino]pyridine-3-carbonitrile
CID 133289535
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-(4-cyano-2-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 78916121
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile (CID 56788054) is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile is CC(CNc1ccc(C#N)cc1F)N1CCN(C)CC1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile?
The InChIKey is SODDKYSHBXTQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-12(20-7-5-19(2)6-8-20)11-18-15-4-3-13(10-17)9-14(15)16/h3-4,9,12,18H,5-8,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile?
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 56788054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).