[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone

C13H18N2O — CID 787022

IUPAC[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O/c1-14(2)12-7-5-11(6-8-12)13(16)15-9-3-4-10-15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKXAHFIICUHOQJU-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.99
Rot. Bonds2

About [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone

[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 787022) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID787022
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O/c1-14(2)12-7-5-11(6-8-12)13(16)15-9-3-4-10-15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKXAHFIICUHOQJU-UHFFFAOYSA-N
XLogP1.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 787022) is [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone is CN(C)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KXAHFIICUHOQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-14(2)12-7-5-11(6-8-12)13(16)15-9-3-4-10-15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone?
[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 218.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 787022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).