N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline

C21H22N2 — CID 53315182

IUPACN,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline
SMILESCc1cc(/C=C/c2c(C)cnc3ccccc23)ccc1N(C)C
InChIInChI=1S/C21H22N2/c1-15-13-17(10-12-21(15)23(3)4)9-11-18-16(2)14-22-20-8-6-5-7-19(18)20/h5-14H,1-4H3/b11-9+
InChIKeyYRUNFTYUYXGEHI-PKNBQFBNSA-N
MW302.42 g/mol
LogP5.09
Rot. Bonds3

About N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline

N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline (PubChem CID 53315182) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline
PubChem CID53315182
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC NameN,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline
SMILESCc1cc(/C=C/c2c(C)cnc3ccccc23)ccc1N(C)C
InChIInChI=1S/C21H22N2/c1-15-13-17(10-12-21(15)23(3)4)9-11-18-16(2)14-22-20-8-6-5-7-19(18)20/h5-14H,1-4H3/b11-9+
InChIKeyYRUNFTYUYXGEHI-PKNBQFBNSA-N
XLogP5.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline?
The IUPAC name of N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline (CID 53315182) is N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline?
The canonical SMILES for N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline is Cc1cc(/C=C/c2c(C)cnc3ccccc23)ccc1N(C)C.
What is the InChIKey of N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline?
The InChIKey is YRUNFTYUYXGEHI-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N2/c1-15-13-17(10-12-21(15)23(3)4)9-11-18-16(2)14-22-20-8-6-5-7-19(18)20/h5-14H,1-4H3/b11-9+.
What are the key properties of N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline?
N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline has a molecular weight of 302.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline is sourced from PubChem (CID 53315182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).