(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile

C15H21N3O — CID 171306803

IUPAC(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1cc([C@@H](CC#N)N2CCNCC2)cc(C)c1O
InChIInChI=1S/C15H21N3O/c1-11-9-13(10-12(2)15(11)19)14(3-4-16)18-7-5-17-6-8-18/h9-10,14,17,19H,3,5-8H2,1-2H3/t14-/m1/s1
InChIKeyRYBGILVJPHBCJT-CQSZACIVSA-N
MW259.35 g/mol
LogP1.87
Rot. Bonds3

About (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306803) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306803
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1cc([C@@H](CC#N)N2CCNCC2)cc(C)c1O
InChIInChI=1S/C15H21N3O/c1-11-9-13(10-12(2)15(11)19)14(3-4-16)18-7-5-17-6-8-18/h9-10,14,17,19H,3,5-8H2,1-2H3/t14-/m1/s1
InChIKeyRYBGILVJPHBCJT-CQSZACIVSA-N
XLogP1.87
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306803) is (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile is Cc1cc([C@@H](CC#N)N2CCNCC2)cc(C)c1O.
What is the InChIKey of (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is RYBGILVJPHBCJT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-9-13(10-12(2)15(11)19)14(3-4-16)18-7-5-17-6-8-18/h9-10,14,17,19H,3,5-8H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 259.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).