3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile

C14H17ClN2 — CID 102665555

IUPAC3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2/c1-14(2)5-6-17(10-14)9-12-4-3-11(8-16)7-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyGUHZFCSVVKHMQH-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.44
Rot. Bonds2

About 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile

3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 102665555) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID102665555
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2/c1-14(2)5-6-17(10-14)9-12-4-3-11(8-16)7-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyGUHZFCSVVKHMQH-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile (CID 102665555) is 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile is CC1(C)CCN(Cc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is GUHZFCSVVKHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)5-6-17(10-14)9-12-4-3-11(8-16)7-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).