2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride

C12H15ClN2 — CID 45074463

IUPAC2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CC1CCNC1
InChIInChI=1S/C12H14N2.ClH/c13-8-12-4-2-1-3-11(12)7-10-5-6-14-9-10;/h1-4,10,14H,5-7,9H2;1H
InChIKeyADVFIDOORQRTQW-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.13
Rot. Bonds2

About 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride

2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride (PubChem CID 45074463) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride
PubChem CID45074463
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CC1CCNC1
InChIInChI=1S/C12H14N2.ClH/c13-8-12-4-2-1-3-11(12)7-10-5-6-14-9-10;/h1-4,10,14H,5-7,9H2;1H
InChIKeyADVFIDOORQRTQW-UHFFFAOYSA-N
XLogP2.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82599560
2-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
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2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716455
2-(pyrrolidin-3-ylmethylamino)benzonitrile
CID 80563808
5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
CID 84811541
3-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 84783122
(2R,4S)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133109226
3-[(3-bromo-2-methoxyphenyl)methyl]pyrrolidine
CID 84808890
2-(piperidin-4-ylsulfonylmethyl)benzonitrile
CID 82181326
4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 46172843
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
3-(3,4-dihydro-1H-isochromen-8-ylmethyl)pyrrolidine
CID 84785514

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride?
The IUPAC name of 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride (CID 45074463) is 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride?
The canonical SMILES for 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccccc1CC1CCNC1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride?
The InChIKey is ADVFIDOORQRTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.ClH/c13-8-12-4-2-1-3-11(12)7-10-5-6-14-9-10;/h1-4,10,14H,5-7,9H2;1H.
What are the key properties of 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride?
2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride has a molecular weight of 222.72 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 45074463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).