2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride

C13H17ClN2O — CID 91664109

IUPAC2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
SMILESCOc1ccc(C(C#N)N2CCCC2)cc1.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15;/h4-7,13H,2-3,8-9H2,1H3;1H
InChIKeyIXWNRHWMJMKNTA-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride

2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride (PubChem CID 91664109) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
PubChem CID91664109
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
SMILESCOc1ccc(C(C#N)N2CCCC2)cc1.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15;/h4-7,13H,2-3,8-9H2,1H3;1H
InChIKeyIXWNRHWMJMKNTA-UHFFFAOYSA-N
XLogP2.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[1-(4-methoxyphenyl)prop-2-ynyl]piperidine;hydrochloride
CID 22019021
1-[cyano-(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817743
methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
2-naphthalen-2-yl-2-pyrrolidin-1-ylacetonitrile
CID 43802813
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride (CID 91664109) is 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride is COc1ccc(C(C#N)N2CCCC2)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride?
The InChIKey is IXWNRHWMJMKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15;/h4-7,13H,2-3,8-9H2,1H3;1H.
What are the key properties of 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride?
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride is sourced from PubChem (CID 91664109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).