N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline

C33H37N3 — CID 53315569

IUPACN,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1C
InChIInChI=1S/C33H37N3/c1-4-6-22-36(23-7-5-2)33-19-15-28(24-26(33)3)25-35-30-17-13-27(14-18-30)12-16-29-20-21-34-32-11-9-8-10-31(29)32/h8-21,24-25H,4-7,22-23H2,1-3H3/b16-12+,35-25+
InChIKeyRJALGBDCYUYCKP-NOEVOGFPSA-N
MW475.68 g/mol
LogP8.87
Rot. Bonds11

About N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline

N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline (PubChem CID 53315569) has the molecular formula C33H37N3 and a molecular weight of 475.68 g/mol. Its IUPAC name is N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline
PubChem CID53315569
Molecular FormulaC33H37N3
Molecular Weight475.68 g/mol
Exact Mass475.30
IUPAC NameN,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1C
InChIInChI=1S/C33H37N3/c1-4-6-22-36(23-7-5-2)33-19-15-28(24-26(33)3)25-35-30-17-13-27(14-18-30)12-16-29-20-21-34-32-11-9-8-10-31(29)32/h8-21,24-25H,4-7,22-23H2,1-3H3/b16-12+,35-25+
InChIKeyRJALGBDCYUYCKP-NOEVOGFPSA-N
XLogP8.87
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline?
The IUPAC name of N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline (CID 53315569) is N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline.
What is the SMILES notation for N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline?
The canonical SMILES for N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline is CCCCN(CCCC)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1C.
What is the InChIKey of N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline?
The InChIKey is RJALGBDCYUYCKP-NOEVOGFPSA-N. The full InChI is InChI=1S/C33H37N3/c1-4-6-22-36(23-7-5-2)33-19-15-28(24-26(33)3)25-35-30-17-13-27(14-18-30)12-16-29-20-21-34-32-11-9-8-10-31(29)32/h8-21,24-25H,4-7,22-23H2,1-3H3/b16-12+,35-25+.
What are the key properties of N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline?
N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline has a molecular weight of 475.68 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline is sourced from PubChem (CID 53315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).