(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile

C13H19N3O+2 — CID 9106558

IUPAC(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile
SMILESC[NH+]1CC[NH+]([C@@H](C#N)c2ccc(O)cc2)CC1
InChIInChI=1S/C13H17N3O/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(17)5-3-11/h2-5,13,17H,6-9H2,1H3/p+2/t13-/m0/s1
InChIKeyPMWBLBVQEKZKNT-ZDUSSCGKSA-P
MW233.32 g/mol
LogP-1.63
Rot. Bonds2

About (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile

(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile (PubChem CID 9106558) has the molecular formula C13H19N3O+2 and a molecular weight of 233.32 g/mol. Its IUPAC name is (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile
PubChem CID9106558
Molecular FormulaC13H19N3O+2
Molecular Weight233.32 g/mol
Exact Mass233.15
IUPAC Name(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile
SMILESC[NH+]1CC[NH+]([C@@H](C#N)c2ccc(O)cc2)CC1
InChIInChI=1S/C13H17N3O/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(17)5-3-11/h2-5,13,17H,6-9H2,1H3/p+2/t13-/m0/s1
InChIKeyPMWBLBVQEKZKNT-ZDUSSCGKSA-P
XLogP-1.63
TPSA52.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-hydroxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 5052155
(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 6941822
cyanic acid;4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 68900127
2-[(4-chlorophenyl)methylamino]-2-(4-hydroxyphenyl)acetonitrile
CID 84817645
4-[(1R)-1-fluoroethyl]phenol
CID 124547590
4-[(4-hydroxyphenyl)-methylsilyl]phenol
CID 160612406
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
2-(4-hydroxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 61005792
2-(4-hydroxyphenyl)-4-methoxybutanenitrile
CID 155301992
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 7024582
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile?
The IUPAC name of (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile (CID 9106558) is (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile?
The canonical SMILES for (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile is C[NH+]1CC[NH+]([C@@H](C#N)c2ccc(O)cc2)CC1.
What is the InChIKey of (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile?
The InChIKey is PMWBLBVQEKZKNT-ZDUSSCGKSA-P. The full InChI is InChI=1S/C13H17N3O/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(17)5-3-11/h2-5,13,17H,6-9H2,1H3/p+2/t13-/m0/s1.
What are the key properties of (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile?
(2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile has a molecular weight of 233.32 g/mol, XLogP of -1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-hydroxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetonitrile is sourced from PubChem (CID 9106558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).