1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium

C13H16Cl2N+ — CID 6955861

IUPAC1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium
SMILESClC(Cl)=C[C@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C13H15Cl2N/c14-13(15)10-12(16-8-4-5-9-16)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/p+1/t12-/m1/s1
InChIKeyJKWIWEZBSDQYNF-GFCCVEGCSA-O
MW257.18 g/mol
LogP2.73
Rot. Bonds3

About 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium

1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium (PubChem CID 6955861) has the molecular formula C13H16Cl2N+ and a molecular weight of 257.18 g/mol. Its IUPAC name is 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium
PubChem CID6955861
Molecular FormulaC13H16Cl2N+
Molecular Weight257.18 g/mol
Exact Mass256.07
IUPAC Name1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium
SMILESClC(Cl)=C[C@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C13H15Cl2N/c14-13(15)10-12(16-8-4-5-9-16)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/p+1/t12-/m1/s1
InChIKeyJKWIWEZBSDQYNF-GFCCVEGCSA-O
XLogP2.73
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 66024
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CID 76908
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Benzyl(2-phenylethyl)amine hydrochloride
CID 201099
2-Phenylpyrrolidine
CID 261892
N-Butylbenzylamine
CID 75467
N-Methyl-1-phenylethylamine
CID 577403
Etilamfetamine hydrochloride
CID 197941
N-Butyl-alpha-methylbenzenemethanamine
CID 21518
Benzenemethanamine, N-cyclohexyl-
CID 204463
1-benzyl-N-methylpyrrolidin-3-amine
CID 13787478
Cyclopentyl-(1-phenyl-ethyl)-amine
CID 427071

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium?
The IUPAC name of 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium (CID 6955861) is 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium is ClC(Cl)=C[C@H](c1ccccc1)[NH+]1CCCC1.
What is the InChIKey of 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium?
The InChIKey is JKWIWEZBSDQYNF-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H15Cl2N/c14-13(15)10-12(16-8-4-5-9-16)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/p+1/t12-/m1/s1.
What are the key properties of 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium?
1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium has a molecular weight of 257.18 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3-dichloro-1-phenylprop-2-enyl]pyrrolidin-1-ium is sourced from PubChem (CID 6955861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).