4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine

C24H18N2 — CID 161214551

IUPAC4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine
SMILESC#Cc1ccc(N)c2ccccc12.C#Cc1cccc2c(N)cccc12
InChIInChI=1S/2C12H9N/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13;1-2-9-7-8-12(13)11-6-4-3-5-10(9)11/h2*1,3-8H,13H2
InChIKeyUWRIYCLROJBNJZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.81
Rot. Bonds

About 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine

4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine (PubChem CID 161214551) has the molecular formula C24H18N2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine.

Molecular Properties

Compound Name4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine
PubChem CID161214551
Molecular FormulaC24H18N2
Molecular Weight334.42 g/mol
Exact Mass334.15
IUPAC Name4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine
SMILESC#Cc1ccc(N)c2ccccc12.C#Cc1cccc2c(N)cccc12
InChIInChI=1S/2C12H9N/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13;1-2-9-7-8-12(13)11-6-4-3-5-10(9)11/h2*1,3-8H,13H2
InChIKeyUWRIYCLROJBNJZ-UHFFFAOYSA-N
XLogP4.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-diethynylnaphthalen-1-amine
CID 22338949
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
CID 21083105
2,3-diethynylaniline
CID 71361995
1-ethynyl-5-phenylnaphthalene
CID 162499401
3-(4-aminonaphthalen-1-yl)prop-2-yn-1-ol
CID 169485581
1-ethynyl-5-fluoronaphthalene
CID 86094759
S-(4-ethynylnaphthalen-1-yl)thiohydroxylamine
CID 175457418
1,3,5-triethynylnaphthalene
CID 139963259
3-ethynyl-2-phenylsulfanylaniline
CID 54107954
2-ethynyl-5-(2-ethynylphenyl)aniline
CID 86597915
1-N-(2-chlorophenyl)naphthalene-1,5-diamine
CID 134490531
benzene-1,3-diamine;naphthalene-1,5-diamine
CID 139435132

Frequently Asked Questions

What is the IUPAC name of 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine?
The IUPAC name of 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine (CID 161214551) is 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine.
What is the SMILES notation for 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine?
The canonical SMILES for 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine is C#Cc1ccc(N)c2ccccc12.C#Cc1cccc2c(N)cccc12.
What is the InChIKey of 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine?
The InChIKey is UWRIYCLROJBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9N/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13;1-2-9-7-8-12(13)11-6-4-3-5-10(9)11/h2*1,3-8H,13H2.
What are the key properties of 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine?
4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine has a molecular weight of 334.42 g/mol, XLogP of 4.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine is sourced from PubChem (CID 161214551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).