4-cyclopropyl-3-piperazin-1-ylbenzonitrile

C14H17N3 — CID 171630505

IUPAC4-cyclopropyl-3-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(N2CCNCC2)c1
InChIInChI=1S/C14H17N3/c15-10-11-1-4-13(12-2-3-12)14(9-11)17-7-5-16-6-8-17/h1,4,9,12,16H,2-3,5-8H2
InChIKeyFYDMVFPPARXJLX-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.85
Rot. Bonds2

About 4-cyclopropyl-3-piperazin-1-ylbenzonitrile

4-cyclopropyl-3-piperazin-1-ylbenzonitrile (PubChem CID 171630505) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-cyclopropyl-3-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-cyclopropyl-3-piperazin-1-ylbenzonitrile
PubChem CID171630505
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name4-cyclopropyl-3-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(N2CCNCC2)c1
InChIInChI=1S/C14H17N3/c15-10-11-1-4-13(12-2-3-12)14(9-11)17-7-5-16-6-8-17/h1,4,9,12,16H,2-3,5-8H2
InChIKeyFYDMVFPPARXJLX-UHFFFAOYSA-N
XLogP1.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-piperazin-1-ylbenzonitrile?
The IUPAC name of 4-cyclopropyl-3-piperazin-1-ylbenzonitrile (CID 171630505) is 4-cyclopropyl-3-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 4-cyclopropyl-3-piperazin-1-ylbenzonitrile?
The canonical SMILES for 4-cyclopropyl-3-piperazin-1-ylbenzonitrile is N#Cc1ccc(C2CC2)c(N2CCNCC2)c1.
What is the InChIKey of 4-cyclopropyl-3-piperazin-1-ylbenzonitrile?
The InChIKey is FYDMVFPPARXJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-10-11-1-4-13(12-2-3-12)14(9-11)17-7-5-16-6-8-17/h1,4,9,12,16H,2-3,5-8H2.
What are the key properties of 4-cyclopropyl-3-piperazin-1-ylbenzonitrile?
4-cyclopropyl-3-piperazin-1-ylbenzonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 171630505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).