1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile

C17H23N3 — CID 117005823

IUPAC1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1
InChIInChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3
InChIKeyOESFACIXDWCYSH-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.81
Rot. Bonds2

About 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile

1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 117005823) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
PubChem CID117005823
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1
InChIInChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3
InChIKeyOESFACIXDWCYSH-UHFFFAOYSA-N
XLogP2.81
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005994
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
1-(3-methylphenyl)-3-(2-methylpyrrolidin-1-yl)pyrrolidine
CID 141288740
2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 43291657
(3S)-1-cyclohexylpyrrolidine-3-carbonitrile
CID 134459247
2-[1-(3-methylphenyl)piperidin-3-yl]ethanol
CID 117025976
ethane;1-(3-methylphenyl)pyrrolidin-3-ol
CID 168922938
(3S)-1-pyridin-3-ylpiperidine-3-carbonitrile
CID 86336417
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
CID 127263407
2-[methyl-[1-(3-methylphenyl)piperidin-3-yl]amino]acetic acid
CID 117004930

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile (CID 117005823) is 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile is Cc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is OESFACIXDWCYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3.
What are the key properties of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).