2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile

C15H20N2 — CID 117018606

IUPAC2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCc1cccc(N2CC(CC#N)CC2(C)C)c1
InChIInChI=1S/C15H20N2/c1-12-5-4-6-14(9-12)17-11-13(7-8-16)10-15(17,2)3/h4-6,9,13H,7,10-11H2,1-3H3
InChIKeyBJJVTAPRRVJEAC-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.51
Rot. Bonds2

About 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile

2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 117018606) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
PubChem CID117018606
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCc1cccc(N2CC(CC#N)CC2(C)C)c1
InChIInChI=1S/C15H20N2/c1-12-5-4-6-14(9-12)17-11-13(7-8-16)10-15(17,2)3/h4-6,9,13H,7,10-11H2,1-3H3
InChIKeyBJJVTAPRRVJEAC-UHFFFAOYSA-N
XLogP3.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-m-toluidine
CID 8488
N,N-diethyl-m-toluidine
CID 66679
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
Histapyrrodine
CID 68122
3-(Pyrrolidin-1-ylmethyl)aniline
CID 1096407
N-Benzyl-N-ethyl-m-toluidine
CID 67076
Benzenamine, N,N-diethyl-2-methyl-
CID 69075
N,N-diethyl-p-toluidine
CID 69177
Benzenamine, 3-methyl-4-(1-pyrrolidinyl)-, hydrochloride (1:1)
CID 109673
1-Benzyl-4-(m-toluidino)piperidine-4-carbonitrile
CID 70416

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile (CID 117018606) is 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile is Cc1cccc(N2CC(CC#N)CC2(C)C)c1.
What is the InChIKey of 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is BJJVTAPRRVJEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12-5-4-6-14(9-12)17-11-13(7-8-16)10-15(17,2)3/h4-6,9,13H,7,10-11H2,1-3H3.
What are the key properties of 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile?
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 117018606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).