2,4-diethynylaniline

C10H7N — CID 22486691

IUPAC2,4-diethynylaniline
SMILESC#Cc1ccc(N)c(C#C)c1
InChIInChI=1S/C10H7N/c1-3-8-5-6-10(11)9(4-2)7-8/h1-2,5-7H,11H2
InChIKeySNIXNPJWOZSSEI-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.23
Rot. Bonds

About 2,4-diethynylaniline

2,4-diethynylaniline (PubChem CID 22486691) has the molecular formula C10H7N and a molecular weight of 141.17 g/mol. Its IUPAC name is 2,4-diethynylaniline.

Molecular Properties

Compound Name2,4-diethynylaniline
PubChem CID22486691
Molecular FormulaC10H7N
Molecular Weight141.17 g/mol
Exact Mass141.06
IUPAC Name2,4-diethynylaniline
SMILESC#Cc1ccc(N)c(C#C)c1
InChIInChI=1S/C10H7N/c1-3-8-5-6-10(11)9(4-2)7-8/h1-2,5-7H,11H2
InChIKeySNIXNPJWOZSSEI-UHFFFAOYSA-N
XLogP1.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethynylaniline?
The IUPAC name of 2,4-diethynylaniline (CID 22486691) is 2,4-diethynylaniline.
What is the SMILES notation for 2,4-diethynylaniline?
The canonical SMILES for 2,4-diethynylaniline is C#Cc1ccc(N)c(C#C)c1.
What is the InChIKey of 2,4-diethynylaniline?
The InChIKey is SNIXNPJWOZSSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N/c1-3-8-5-6-10(11)9(4-2)7-8/h1-2,5-7H,11H2.
What are the key properties of 2,4-diethynylaniline?
2,4-diethynylaniline has a molecular weight of 141.17 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethynylaniline is sourced from PubChem (CID 22486691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).