N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide

C9H16N2O — CID 19718

IUPACN-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H16N2O/c1-9(12)11(4)8-6-5-7-10(2)3/h7-8H2,1-4H3
InChIKeyFPUURHVXHFAVKC-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.03
Rot. Bonds2

About N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide

N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide (PubChem CID 19718) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide
PubChem CID19718
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H16N2O/c1-9(12)11(4)8-6-5-7-10(2)3/h7-8H2,1-4H3
InChIKeyFPUURHVXHFAVKC-UHFFFAOYSA-N
XLogP0.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.03
H-Bond Donors ≤ 50
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-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide (CID 19718) is N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide is CC(=O)N(C)CC#CCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide?
The InChIKey is FPUURHVXHFAVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(12)11(4)8-6-5-7-10(2)3/h7-8H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide?
N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide has a molecular weight of 168.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 19718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).