2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile

C14H17ClN2 — CID 117018622

IUPAC2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1c1ccccc1Cl
InChIInChI=1S/C14H17ClN2/c1-14(2)9-11(7-8-16)10-17(14)13-6-4-3-5-12(13)15/h3-6,11H,7,9-10H2,1-2H3
InChIKeyHDEUQJIYFSFLSK-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.86
Rot. Bonds2

About 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile

2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile (PubChem CID 117018622) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
PubChem CID117018622
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1c1ccccc1Cl
InChIInChI=1S/C14H17ClN2/c1-14(2)9-11(7-8-16)10-17(14)13-6-4-3-5-12(13)15/h3-6,11H,7,9-10H2,1-2H3
InChIKeyHDEUQJIYFSFLSK-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018867
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-amine
CID 117018127
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
CID 117021420
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
1-(2-chlorophenyl)-6,6-dimethylpiperidin-3-amine
CID 117021020
2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
CID 117020501
1-(2-chlorophenyl)-2,2-dimethylpiperidin-4-amine
CID 117020121
2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018591
2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018496
[1-(2-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanamine
CID 117018770
2-[1-(2-fluorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile (CID 117018622) is 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile is CC1(C)CC(CC#N)CN1c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The InChIKey is HDEUQJIYFSFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)9-11(7-8-16)10-17(14)13-6-4-3-5-12(13)15/h3-6,11H,7,9-10H2,1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 117018622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).