(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile

C12H15NO — CID 163146166

IUPAC(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
SMILESCc1ccc([C@H](O)CCCC#N)cc1
InChIInChI=1S/C12H15NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12,14H,2-4H2,1H3/t12-/m1/s1
InChIKeyLQVBUIBFPWILIZ-GFCCVEGCSA-N
MW189.26 g/mol
LogP2.72
Rot. Bonds4

About (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile

(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile (PubChem CID 163146166) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
PubChem CID163146166
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
SMILESCc1ccc([C@H](O)CCCC#N)cc1
InChIInChI=1S/C12H15NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12,14H,2-4H2,1H3/t12-/m1/s1
InChIKeyLQVBUIBFPWILIZ-GFCCVEGCSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
4-(methylamino)-1-(4-methylphenyl)butan-1-ol
CID 23009156
3-(methylamino)-1-(4-methylphenyl)propan-1-ol
CID 22925331
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
4-(1-hydroxyhex-5-ynyl)benzonitrile
CID 114982853
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433
3-(N-methylanilino)-1-(4-methylphenyl)propan-1-ol
CID 62617951
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
CID 101168301
(1R,5S)-1,3,5-tris(4-methylphenyl)pentane-1,5-diol
CID 139087432

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile?
The IUPAC name of (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile (CID 163146166) is (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile.
What is the SMILES notation for (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile?
The canonical SMILES for (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile is Cc1ccc([C@H](O)CCCC#N)cc1.
What is the InChIKey of (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile?
The InChIKey is LQVBUIBFPWILIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12,14H,2-4H2,1H3/t12-/m1/s1.
What are the key properties of (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile?
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile is sourced from PubChem (CID 163146166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).