3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile

C13H16ClN3 — CID 55181973

IUPAC3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNC2CC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-12-8-10(9-15)2-5-13(12)17-7-1-6-16-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7H2
InChIKeyHJELPFSDYGWGJI-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.77
Rot. Bonds6

About 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile

3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile (PubChem CID 55181973) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
PubChem CID55181973
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNC2CC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-12-8-10(9-15)2-5-13(12)17-7-1-6-16-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7H2
InChIKeyHJELPFSDYGWGJI-UHFFFAOYSA-N
XLogP2.77
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile (CID 55181973) is 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile is N#Cc1ccc(NCCCNC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The InChIKey is HJELPFSDYGWGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-12-8-10(9-15)2-5-13(12)17-7-1-6-16-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7H2.
What are the key properties of 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile?
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile is sourced from PubChem (CID 55181973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).