(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H17Cl4N3O — CID 171307173

IUPAC(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3O.2ClH/c14-9-7-10(15)13(12(19)8-9)11(1-2-16)18-5-3-17-4-6-18;;/h7-8,11,17,19H,1,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyKXMGIMFTAJYJQI-NVJADKKVSA-N
MW373.11 g/mol
LogP3.40
Rot. Bonds3

About (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171307173) has the molecular formula C13H17Cl4N3O and a molecular weight of 373.11 g/mol. Its IUPAC name is (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171307173
Molecular FormulaC13H17Cl4N3O
Molecular Weight373.11 g/mol
Exact Mass371.01
IUPAC Name(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3O.2ClH/c14-9-7-10(15)13(12(19)8-9)11(1-2-16)18-5-3-17-4-6-18;;/h7-8,11,17,19H,1,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyKXMGIMFTAJYJQI-NVJADKKVSA-N
XLogP3.40
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171177550
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171283799
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171307173) is (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is KXMGIMFTAJYJQI-NVJADKKVSA-N. The full InChI is InChI=1S/C13H15Cl2N3O.2ClH/c14-9-7-10(15)13(12(19)8-9)11(1-2-16)18-5-3-17-4-6-18;;/h7-8,11,17,19H,1,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 373.11 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171307173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).