4-ethynyl-N,3-dimethylaniline

C10H11N — CID 138985683

IUPAC4-ethynyl-N,3-dimethylaniline
SMILESC#Cc1ccc(NC)cc1C
InChIInChI=1S/C10H11N/c1-4-9-5-6-10(11-3)7-8(9)2/h1,5-7,11H,2-3H3
InChIKeyGAPKIUGHAGXAMN-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.02
Rot. Bonds1

About 4-ethynyl-N,3-dimethylaniline

4-ethynyl-N,3-dimethylaniline (PubChem CID 138985683) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 4-ethynyl-N,3-dimethylaniline.

Molecular Properties

Compound Name4-ethynyl-N,3-dimethylaniline
PubChem CID138985683
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name4-ethynyl-N,3-dimethylaniline
SMILESC#Cc1ccc(NC)cc1C
InChIInChI=1S/C10H11N/c1-4-9-5-6-10(11-3)7-8(9)2/h1,5-7,11H,2-3H3
InChIKeyGAPKIUGHAGXAMN-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-ethynyl-N,3-dimethylaniline?
The IUPAC name of 4-ethynyl-N,3-dimethylaniline (CID 138985683) is 4-ethynyl-N,3-dimethylaniline.
What is the SMILES notation for 4-ethynyl-N,3-dimethylaniline?
The canonical SMILES for 4-ethynyl-N,3-dimethylaniline is C#Cc1ccc(NC)cc1C.
What is the InChIKey of 4-ethynyl-N,3-dimethylaniline?
The InChIKey is GAPKIUGHAGXAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-4-9-5-6-10(11-3)7-8(9)2/h1,5-7,11H,2-3H3.
What are the key properties of 4-ethynyl-N,3-dimethylaniline?
4-ethynyl-N,3-dimethylaniline has a molecular weight of 145.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,3-dimethylaniline is sourced from PubChem (CID 138985683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).