4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile

C18H18N2O — CID 62917204

IUPAC4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c19-12-15-6-8-17(9-7-15)21-18-10-11-20(14-18)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2
InChIKeyJMXRUGIXAUTAAD-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.21
Rot. Bonds4

About 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile

4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile (PubChem CID 62917204) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
PubChem CID62917204
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c19-12-15-6-8-17(9-7-15)21-18-10-11-20(14-18)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2
InChIKeyJMXRUGIXAUTAAD-UHFFFAOYSA-N
XLogP3.21
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
CID 59734571
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 24967604
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
2-[4-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]acetonitrile
CID 24760295

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile?
The IUPAC name of 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile (CID 62917204) is 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile.
What is the SMILES notation for 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile?
The canonical SMILES for 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile is N#Cc1ccc(OC2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile?
The InChIKey is JMXRUGIXAUTAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-15-6-8-17(9-7-15)21-18-10-11-20(14-18)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2.
What are the key properties of 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile?
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 62917204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).