N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline

C22H19N — CID 142154766

IUPACN-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline
SMILESC#Cc1cccc(-c2ccc(Nc3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C22H19N/c1-4-18-6-5-7-20(15-18)19-8-10-21(11-9-19)23-22-13-16(2)12-17(3)14-22/h1,5-15,23H,2-3H3
InChIKeySJDNBAKDRQGIQF-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.70
Rot. Bonds3

About N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline

N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline (PubChem CID 142154766) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline
PubChem CID142154766
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC NameN-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline
SMILESC#Cc1cccc(-c2ccc(Nc3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C22H19N/c1-4-18-6-5-7-20(15-18)19-8-10-21(11-9-19)23-22-13-16(2)12-17(3)14-22/h1,5-15,23H,2-3H3
InChIKeySJDNBAKDRQGIQF-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.70
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 N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline?
The IUPAC name of N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline (CID 142154766) is N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline.
What is the SMILES notation for N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline?
The canonical SMILES for N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline is C#Cc1cccc(-c2ccc(Nc3cc(C)cc(C)c3)cc2)c1.
What is the InChIKey of N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline?
The InChIKey is SJDNBAKDRQGIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c1-4-18-6-5-7-20(15-18)19-8-10-21(11-9-19)23-22-13-16(2)12-17(3)14-22/h1,5-15,23H,2-3H3.
What are the key properties of N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline?
N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline has a molecular weight of 297.40 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylphenyl)phenyl]-3,5-dimethylaniline is sourced from PubChem (CID 142154766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).