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

C13H16BrN3 — CID 82809732

IUPAC3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNC2CC2)c(Br)c1
InChIInChI=1S/C13H16BrN3/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
InChIKeyBMLFCWPVNSKULW-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.87
Rot. Bonds6

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

3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile (PubChem CID 82809732) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
PubChem CID82809732
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNC2CC2)c(Br)c1
InChIInChI=1S/C13H16BrN3/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
InChIKeyBMLFCWPVNSKULW-UHFFFAOYSA-N
XLogP2.87
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.87
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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Related Compounds

3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 82797715
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065
3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile (CID 82809732) is 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile is N#Cc1ccc(NCCCNC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile?
The InChIKey is BMLFCWPVNSKULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/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-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile?
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile is sourced from PubChem (CID 82809732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).