4,8-diethynylnaphthalen-1-amine

C14H9N — CID 22338949

IUPAC4,8-diethynylnaphthalen-1-amine
SMILESC#Cc1ccc(N)c2c(C#C)cccc12
InChIInChI=1S/C14H9N/c1-3-10-8-9-13(15)14-11(4-2)6-5-7-12(10)14/h1-2,5-9H,15H2
InChIKeyXXWNCTPNSZGRRM-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.38
Rot. Bonds

About 4,8-diethynylnaphthalen-1-amine

4,8-diethynylnaphthalen-1-amine (PubChem CID 22338949) has the molecular formula C14H9N and a molecular weight of 191.23 g/mol. Its IUPAC name is 4,8-diethynylnaphthalen-1-amine.

Molecular Properties

Compound Name4,8-diethynylnaphthalen-1-amine
PubChem CID22338949
Molecular FormulaC14H9N
Molecular Weight191.23 g/mol
Exact Mass191.07
IUPAC Name4,8-diethynylnaphthalen-1-amine
SMILESC#Cc1ccc(N)c2c(C#C)cccc12
InChIInChI=1S/C14H9N/c1-3-10-8-9-13(15)14-11(4-2)6-5-7-12(10)14/h1-2,5-9H,15H2
InChIKeyXXWNCTPNSZGRRM-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.38
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 4,8-diethynylnaphthalen-1-amine?
The IUPAC name of 4,8-diethynylnaphthalen-1-amine (CID 22338949) is 4,8-diethynylnaphthalen-1-amine.
What is the SMILES notation for 4,8-diethynylnaphthalen-1-amine?
The canonical SMILES for 4,8-diethynylnaphthalen-1-amine is C#Cc1ccc(N)c2c(C#C)cccc12.
What is the InChIKey of 4,8-diethynylnaphthalen-1-amine?
The InChIKey is XXWNCTPNSZGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N/c1-3-10-8-9-13(15)14-11(4-2)6-5-7-12(10)14/h1-2,5-9H,15H2.
What are the key properties of 4,8-diethynylnaphthalen-1-amine?
4,8-diethynylnaphthalen-1-amine has a molecular weight of 191.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diethynylnaphthalen-1-amine is sourced from PubChem (CID 22338949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).