N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline

C22H21N — CID 118606008

IUPACN,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
SMILESCCN(CC)c1ccc(C#Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N/c1-3-23(4-2)21-16-13-18(14-17-21)12-15-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,13-14,16-17H,3-4H2,1-2H3
InChIKeyHIHIWKVUSFYRPX-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.09
Rot. Bonds3

About N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline

N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline (PubChem CID 118606008) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
PubChem CID118606008
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC NameN,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
SMILESCCN(CC)c1ccc(C#Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N/c1-3-23(4-2)21-16-13-18(14-17-21)12-15-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,13-14,16-17H,3-4H2,1-2H3
InChIKeyHIHIWKVUSFYRPX-UHFFFAOYSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
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 N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline?
The IUPAC name of N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline (CID 118606008) is N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline.
What is the SMILES notation for N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline?
The canonical SMILES for N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline is CCN(CC)c1ccc(C#Cc2cccc3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline?
The InChIKey is HIHIWKVUSFYRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-3-23(4-2)21-16-13-18(14-17-21)12-15-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,13-14,16-17H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline?
N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline has a molecular weight of 299.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline is sourced from PubChem (CID 118606008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).