3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile

C14H17ClN2 — CID 82087024

IUPAC3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile
SMILESCC(c1ccc(Cl)cc1)C(C#N)N1CCCC1
InChIInChI=1S/C14H17ClN2/c1-11(12-4-6-13(15)7-5-12)14(10-16)17-8-2-3-9-17/h4-7,11,14H,2-3,8-9H2,1H3
InChIKeyHHGZNQVCGITYLJ-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.43
Rot. Bonds3

About 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile

3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile (PubChem CID 82087024) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile
PubChem CID82087024
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile
SMILESCC(c1ccc(Cl)cc1)C(C#N)N1CCCC1
InChIInChI=1S/C14H17ClN2/c1-11(12-4-6-13(15)7-5-12)14(10-16)17-8-2-3-9-17/h4-7,11,14H,2-3,8-9H2,1H3
InChIKeyHHGZNQVCGITYLJ-UHFFFAOYSA-N
XLogP3.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile
CID 82084940
3-(4-chlorophenyl)-2-ethylbutanenitrile
CID 174281848
1-[1-(4-chlorophenyl)-3-methylbutyl]pyrrolidine;hydrochloride
CID 3057474
N-[(2R)-1-(4-chlorophenyl)-1-piperidin-1-ylpropan-2-yl]hydroxylamine
CID 134994709
1-(4-chlorophenyl)-1-pyrrolidin-1-ylpropan-2-one
CID 70539121
2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile
CID 591795
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]methanimine
CID 150848803
2-(4-chlorophenyl)-3-piperidin-1-ylbutan-2-ol
CID 90871387
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
CID 58602680
2-(4-chlorophenyl)-2-cyclohexylacetonitrile
CID 12603992
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81352755

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile (CID 82087024) is 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile is CC(c1ccc(Cl)cc1)C(C#N)N1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile?
The InChIKey is HHGZNQVCGITYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-11(12-4-6-13(15)7-5-12)14(10-16)17-8-2-3-9-17/h4-7,11,14H,2-3,8-9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile?
3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile has a molecular weight of 248.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 82087024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).