4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

C15H21Cl2N3 — CID 171285146

IUPAC4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc([C@@H](C2CC2)N2CCNCC2)cc1
InChIInChI=1S/C15H19N3.2ClH/c16-11-12-1-3-13(4-2-12)15(14-5-6-14)18-9-7-17-8-10-18;;/h1-4,14-15,17H,5-10H2;2*1H/t15-;;/m0../s1
InChIKeyJCJLCSZZSRLJSH-CKUXDGONSA-N
MW314.26 g/mol
LogP2.76
Rot. Bonds3

About 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (PubChem CID 171285146) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
PubChem CID171285146
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc([C@@H](C2CC2)N2CCNCC2)cc1
InChIInChI=1S/C15H19N3.2ClH/c16-11-12-1-3-13(4-2-12)15(14-5-6-14)18-9-7-17-8-10-18;;/h1-4,14-15,17H,5-10H2;2*1H/t15-;;/m0../s1
InChIKeyJCJLCSZZSRLJSH-CKUXDGONSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzonitrile
CID 171285149
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(R)-cyclopropyl-(4-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171286878
1-[(R)-cyclopropyl-[4-(difluoromethoxy)phenyl]methyl]piperazine
CID 171290872
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171285185
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(S)-cyclopropyl-(4-propan-2-yloxyphenyl)methyl]piperazine
CID 95477475
1-[(S)-(4-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171281574
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171278996
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182
1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride
CID 171284553

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (CID 171285146) is 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc([C@@H](C2CC2)N2CCNCC2)cc1.
What is the InChIKey of 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The InChIKey is JCJLCSZZSRLJSH-CKUXDGONSA-N. The full InChI is InChI=1S/C15H19N3.2ClH/c16-11-12-1-3-13(4-2-12)15(14-5-6-14)18-9-7-17-8-10-18;;/h1-4,14-15,17H,5-10H2;2*1H/t15-;;/m0../s1.
What are the key properties of 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride has a molecular weight of 314.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171285146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).