N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide

C16H22N2O — CID 90552074

IUPACN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccccc1C#CCNC(=O)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-16(2,3)15(19)17-12-8-10-13-9-6-7-11-14(13)18(4)5/h6-7,9,11H,12H2,1-5H3,(H,17,19)
InChIKeyXAKYDAIKGRDKJA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.27
Rot. Bonds2

About N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide (PubChem CID 90552074) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide
PubChem CID90552074
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccccc1C#CCNC(=O)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-16(2,3)15(19)17-12-8-10-13-9-6-7-11-14(13)18(4)5/h6-7,9,11H,12H2,1-5H3,(H,17,19)
InChIKeyXAKYDAIKGRDKJA-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide (CID 90552074) is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide is CN(C)c1ccccc1C#CCNC(=O)C(C)(C)C.
What is the InChIKey of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide?
The InChIKey is XAKYDAIKGRDKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)15(19)17-12-8-10-13-9-6-7-11-14(13)18(4)5/h6-7,9,11H,12H2,1-5H3,(H,17,19).
What are the key properties of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide?
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide has a molecular weight of 258.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90552074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).