(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine

C27H20Cl2N2 — CID 175716376

IUPAC(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine
SMILESNC(C/C(C#Cc1ccc(Cl)cc1)=C\c1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C27H20Cl2N2/c28-23-12-8-19(9-13-23)6-7-21(17-20-10-14-24(29)15-11-20)18-26(30)25-5-1-3-22-4-2-16-31-27(22)25/h1-5,8-17,26H,18,30H2/b21-17-
InChIKeyJCBRNDDSLPBUSC-FXBPSFAMSA-N
MW443.38 g/mol
LogP7.07
Rot. Bonds4

About (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine

(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine (PubChem CID 175716376) has the molecular formula C27H20Cl2N2 and a molecular weight of 443.38 g/mol. Its IUPAC name is (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine.

Molecular Properties

Compound Name(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine
PubChem CID175716376
Molecular FormulaC27H20Cl2N2
Molecular Weight443.38 g/mol
Exact Mass442.10
IUPAC Name(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine
SMILESNC(C/C(C#Cc1ccc(Cl)cc1)=C\c1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C27H20Cl2N2/c28-23-12-8-19(9-13-23)6-7-21(17-20-10-14-24(29)15-11-20)18-26(30)25-5-1-3-22-4-2-16-31-27(22)25/h1-5,8-17,26H,18,30H2/b21-17-
InChIKeyJCBRNDDSLPBUSC-FXBPSFAMSA-N
XLogP7.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-quinolin-8-ylethanamine
CID 105172449
3-amino-3-quinolin-8-ylpropanoic acid
CID 53441937
1-quinolin-8-ylethane-1,2-diamine
CID 63968089
2-(2,5-dichlorophenyl)-1-quinolin-8-ylethanamine
CID 105151425
2-(3-chlorophenyl)sulfanyl-1-quinolin-8-ylethanamine
CID 81229147
1-quinolin-8-ylbutan-1-amine
CID 79016206
(3-chloro-2-methylphenyl)-quinolin-8-ylmethanamine
CID 107102903
1-quinolin-8-ylhexan-1-amine
CID 105021327
4-chloro-N-(1-quinolin-8-ylbut-3-enyl)aniline
CID 10709976
ethyl 3-(methylamino)-3-quinolin-8-ylpropanoate
CID 65236794
2-chloro-2-quinolin-8-ylacetonitrile
CID 63968739
8-(dichloromethyl)quinoline
CID 19989328

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine?
The IUPAC name of (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine (CID 175716376) is (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine.
What is the SMILES notation for (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine?
The canonical SMILES for (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine is NC(C/C(C#Cc1ccc(Cl)cc1)=C\c1ccc(Cl)cc1)c1cccc2cccnc12.
What is the InChIKey of (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine?
The InChIKey is JCBRNDDSLPBUSC-FXBPSFAMSA-N. The full InChI is InChI=1S/C27H20Cl2N2/c28-23-12-8-19(9-13-23)6-7-21(17-20-10-14-24(29)15-11-20)18-26(30)25-5-1-3-22-4-2-16-31-27(22)25/h1-5,8-17,26H,18,30H2/b21-17-.
What are the key properties of (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine?
(3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine has a molecular weight of 443.38 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-chlorophenyl)-3-[(4-chlorophenyl)methylidene]-1-quinolin-8-ylpent-4-yn-1-amine is sourced from PubChem (CID 175716376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).