2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile

C13H16N2O — CID 84757120

IUPAC2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
SMILESCc1ccc(O)c(C(C#N)N2CCCC2)c1
InChIInChI=1S/C13H16N2O/c1-10-4-5-13(16)11(8-10)12(9-14)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3
InChIKeyNVMNTDKRVCFQQA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds2

About 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile

2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile (PubChem CID 84757120) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
PubChem CID84757120
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
SMILESCc1ccc(O)c(C(C#N)N2CCCC2)c1
InChIInChI=1S/C13H16N2O/c1-10-4-5-13(16)11(8-10)12(9-14)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3
InChIKeyNVMNTDKRVCFQQA-UHFFFAOYSA-N
XLogP2.36
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-5-methylphenyl)-2-morpholin-4-ylacetonitrile
CID 84757665
2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile
CID 84757655
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420308
4-methyl-2-[phenyl(piperidin-1-yl)methyl]phenol
CID 3843964
2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
2-(2,4-dimethylphenyl)-2-morpholin-4-ylacetonitrile
CID 43803033
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
CID 114058088
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 84748632
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile?
The IUPAC name of 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile (CID 84757120) is 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile.
What is the SMILES notation for 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile?
The canonical SMILES for 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile is Cc1ccc(O)c(C(C#N)N2CCCC2)c1.
What is the InChIKey of 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile?
The InChIKey is NVMNTDKRVCFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-4-5-13(16)11(8-10)12(9-14)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3.
What are the key properties of 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile?
2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile is sourced from PubChem (CID 84757120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).