2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile

C12H16FN3 — CID 63673438

IUPAC2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
SMILESCN(C)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H16FN3/c1-16(2)7-3-6-15-12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySTIGPMZMJBNUEE-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.06
Rot. Bonds5

About 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile

2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile (PubChem CID 63673438) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
PubChem CID63673438
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
SMILESCN(C)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H16FN3/c1-16(2)7-3-6-15-12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySTIGPMZMJBNUEE-UHFFFAOYSA-N
XLogP2.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile 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

5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525122
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile (CID 63673438) is 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile is CN(C)CCCNc1ccc(F)cc1C#N.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile?
The InChIKey is STIGPMZMJBNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-16(2)7-3-6-15-12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile?
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile has a molecular weight of 221.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63673438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).