(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H18Cl3N3O — CID 171305945

IUPAC(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClN3O.2ClH/c14-11-9-10(1-2-13(11)18)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyJVTPQGRZPJDZMG-LTCKWSDVSA-N
MW338.67 g/mol
LogP2.75
Rot. Bonds3

About (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305945) has the molecular formula C13H18Cl3N3O and a molecular weight of 338.67 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305945
Molecular FormulaC13H18Cl3N3O
Molecular Weight338.67 g/mol
Exact Mass337.05
IUPAC Name(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClN3O.2ClH/c14-11-9-10(1-2-13(11)18)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyJVTPQGRZPJDZMG-LTCKWSDVSA-N
XLogP2.75
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.67
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178985
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171178984
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305945) is (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is JVTPQGRZPJDZMG-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16ClN3O.2ClH/c14-11-9-10(1-2-13(11)18)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 338.67 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).