(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile

C17H19N3O — CID 171307061

IUPAC(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1c(O)ccc2ccccc12)N1CCNCC1
InChIInChI=1S/C17H19N3O/c18-8-7-15(20-11-9-19-10-12-20)17-14-4-2-1-3-13(14)5-6-16(17)21/h1-6,15,19,21H,7,9-12H2/t15-/m1/s1
InChIKeyCUXGLESEEUHXSB-OAHLLOKOSA-N
MW281.36 g/mol
LogP2.41
Rot. Bonds3

About (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171307061) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171307061
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1c(O)ccc2ccccc12)N1CCNCC1
InChIInChI=1S/C17H19N3O/c18-8-7-15(20-11-9-19-10-12-20)17-14-4-2-1-3-13(14)5-6-16(17)21/h1-6,15,19,21H,7,9-12H2/t15-/m1/s1
InChIKeyCUXGLESEEUHXSB-OAHLLOKOSA-N
XLogP2.41
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-piperazin-1-ylpentyl]naphthalen-2-ol
CID 171309511
1-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]naphthalen-2-ol;dihydrochloride
CID 171294417
1-[(1R)-1-piperazin-1-ylethyl]naphthalen-2-ol;dihydrochloride
CID 171294389
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
1-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-2-ol
CID 171281801
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
CID 171306470
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306801
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile (CID 171307061) is (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1c(O)ccc2ccccc12)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is CUXGLESEEUHXSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N3O/c18-8-7-15(20-11-9-19-10-12-20)17-14-4-2-1-3-13(14)5-6-16(17)21/h1-6,15,19,21H,7,9-12H2/t15-/m1/s1.
What are the key properties of (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 281.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).