2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile

C14H16BrN3 — CID 114905423

IUPAC2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CC2CCC(C1)N2
InChIInChI=1S/C14H16BrN3/c15-10-2-1-9(8-16)14(5-10)18-13-6-11-3-4-12(7-13)17-11/h1-2,5,11-13,17-18H,3-4,6-7H2
InChIKeyWGPKYBWJPIMILO-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.02
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile

2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile (PubChem CID 114905423) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
PubChem CID114905423
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CC2CCC(C1)N2
InChIInChI=1S/C14H16BrN3/c15-10-2-1-9(8-16)14(5-10)18-13-6-11-3-4-12(7-13)17-11/h1-2,5,11-13,17-18H,3-4,6-7H2
InChIKeyWGPKYBWJPIMILO-UHFFFAOYSA-N
XLogP3.02
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
CID 107797519
3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
CID 104719947
4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 114902117

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile (CID 114905423) is 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1NC1CC2CCC(C1)N2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile?
The InChIKey is WGPKYBWJPIMILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-10-2-1-9(8-16)14(5-10)18-13-6-11-3-4-12(7-13)17-11/h1-2,5,11-13,17-18H,3-4,6-7H2.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile?
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile has a molecular weight of 306.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile is sourced from PubChem (CID 114905423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).