4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine

C29H32ClN3 — CID 72703696

IUPAC4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C29H32ClN3/c1-3-32(4-2)19-8-9-20-33-21-18-28(27-17-14-25(30)22-29(27)33)31-26-15-12-24(13-16-26)23-10-6-5-7-11-23/h5-7,10-18,21-22H,3-4,8-9,19-20H2,1-2H3/b31-28+
InChIKeyPDGOBQDDMWWGOK-CCFHIKDMSA-N
MW458.05 g/mol
LogP7.32
Rot. Bonds9

About 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine

4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine (PubChem CID 72703696) has the molecular formula C29H32ClN3 and a molecular weight of 458.05 g/mol. Its IUPAC name is 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine
PubChem CID72703696
Molecular FormulaC29H32ClN3
Molecular Weight458.05 g/mol
Exact Mass457.23
IUPAC Name4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C29H32ClN3/c1-3-32(4-2)19-8-9-20-33-21-18-28(27-17-14-25(30)22-29(27)33)31-26-15-12-24(13-16-26)23-10-6-5-7-11-23/h5-7,10-18,21-22H,3-4,8-9,19-20H2,1-2H3/b31-28+
InChIKeyPDGOBQDDMWWGOK-CCFHIKDMSA-N
XLogP7.32
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 10338126
Butyl-[7-chloro-1-(3-phenyl-propyl)-1H-quinolin-(4E)-ylidene]-amine
CID 10247467
[7-Chloro-1-(3,4-dichloro-benzyl)-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 23276937
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-propyl-amine
CID 9796735
1-benzyl-7-chloro-N-propylquinolin-4-imine;hydrochloride
CID 9884639
2-[[7-chloro-1-[(2-chlorophenyl)methyl]quinolin-4-ylidene]amino]-N,N-diethylethanamine
CID 44298555
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-isobutyl-amine
CID 44298601
[7-Chloro-1-(4-chloro-benzyl)-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 44298968
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 9974422
[1-(4-Chloro-benzyl)-6-trifluoromethyl-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10250802
[1-(4-Chloro-benzyl)-8-fluoro-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10428385
[1-(4-Chloro-benzyl)-7-trifluoromethyl-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10431492

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine?
The IUPAC name of 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine (CID 72703696) is 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine is CCN(CC)CCCCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine?
The InChIKey is PDGOBQDDMWWGOK-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H32ClN3/c1-3-32(4-2)19-8-9-20-33-21-18-28(27-17-14-25(30)22-29(27)33)31-26-15-12-24(13-16-26)23-10-6-5-7-11-23/h5-7,10-18,21-22H,3-4,8-9,19-20H2,1-2H3/b31-28+.
What are the key properties of 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine?
4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine has a molecular weight of 458.05 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-4-(4-phenylphenyl)iminoquinolin-1-yl]-N,N-diethylbutan-1-amine is sourced from PubChem (CID 72703696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).