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

C14H16ClN3 — CID 63092937

IUPAC4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C14H16ClN3/c15-13-5-9(8-16)1-4-14(13)18-12-6-10-2-3-11(7-12)17-10/h1,4-5,10-12,17-18H,2-3,6-7H2
InChIKeyNMDWDFGBOJYWAZ-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.91
Rot. Bonds2

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

4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile (PubChem CID 63092937) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
PubChem CID63092937
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C14H16ClN3/c15-13-5-9(8-16)1-4-14(13)18-12-6-10-2-3-11(7-12)17-10/h1,4-5,10-12,17-18H,2-3,6-7H2
InChIKeyNMDWDFGBOJYWAZ-UHFFFAOYSA-N
XLogP2.91
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile (CID 63092937) is 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile is N#Cc1ccc(NC2CC3CCC(C2)N3)c(Cl)c1.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile?
The InChIKey is NMDWDFGBOJYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-13-5-9(8-16)1-4-14(13)18-12-6-10-2-3-11(7-12)17-10/h1,4-5,10-12,17-18H,2-3,6-7H2.
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile?
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile has a molecular weight of 261.76 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 63092937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).