3-bromo-4-[3-(diethylamino)propylamino]benzonitrile

C14H20BrN3 — CID 82798589

IUPAC3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
SMILESCCN(CC)CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H20BrN3/c1-3-18(4-2)9-5-8-17-14-7-6-12(11-16)10-13(14)15/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyZSCHRYNRIAQJLW-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.46
Rot. Bonds7

About 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile

3-bromo-4-[3-(diethylamino)propylamino]benzonitrile (PubChem CID 82798589) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
PubChem CID82798589
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
SMILESCCN(CC)CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H20BrN3/c1-3-18(4-2)9-5-8-17-14-7-6-12(11-16)10-13(14)15/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyZSCHRYNRIAQJLW-UHFFFAOYSA-N
XLogP3.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile (CID 82798589) is 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile is CCN(CC)CCCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile?
The InChIKey is ZSCHRYNRIAQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-3-18(4-2)9-5-8-17-14-7-6-12(11-16)10-13(14)15/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile?
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile has a molecular weight of 310.24 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(diethylamino)propylamino]benzonitrile is sourced from PubChem (CID 82798589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).