N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline

C29H38N2 — CID 6242352

IUPACN,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C29H38N2/c1-3-5-7-11-23-31(24-12-8-6-4-2)27-19-16-25(17-20-27)15-18-26-21-22-30-29-14-10-9-13-28(26)29/h9-10,13-22H,3-8,11-12,23-24H2,1-2H3/b18-15+
InChIKeyQEOUHOJWMJTMFX-OBGWFSINSA-N
MW414.64 g/mol
LogP8.37
Rot. Bonds13

About N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline

N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline (PubChem CID 6242352) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline.

Molecular Properties

Compound NameN,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline
PubChem CID6242352
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC NameN,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C29H38N2/c1-3-5-7-11-23-31(24-12-8-6-4-2)27-19-16-25(17-20-27)15-18-26-21-22-30-29-14-10-9-13-28(26)29/h9-10,13-22H,3-8,11-12,23-24H2,1-2H3/b18-15+
InChIKeyQEOUHOJWMJTMFX-OBGWFSINSA-N
XLogP8.37
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline?
The IUPAC name of N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline (CID 6242352) is N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline.
What is the SMILES notation for N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline?
The canonical SMILES for N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline is CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline?
The InChIKey is QEOUHOJWMJTMFX-OBGWFSINSA-N. The full InChI is InChI=1S/C29H38N2/c1-3-5-7-11-23-31(24-12-8-6-4-2)27-19-16-25(17-20-27)15-18-26-21-22-30-29-14-10-9-13-28(26)29/h9-10,13-22H,3-8,11-12,23-24H2,1-2H3/b18-15+.
What are the key properties of N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline?
N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline has a molecular weight of 414.64 g/mol, XLogP of 8.37, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[(E)-2-quinolin-4-ylethenyl]aniline is sourced from PubChem (CID 6242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).