4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine

C18H16Cl2N2 — CID 3115576

IUPAC4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
SMILESNc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C18H16Cl2N2/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(21)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4,21H2
InChIKeyBVWHDELMXLOWLL-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.40
Rot. Bonds1

About 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine

4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine (PubChem CID 3115576) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
PubChem CID3115576
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
SMILESNc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C18H16Cl2N2/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(21)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4,21H2
InChIKeyBVWHDELMXLOWLL-UHFFFAOYSA-N
XLogP5.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7331633
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678021
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157373
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11889513
N-[(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 6963432
4-(2,3-dichlorophenyl)-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241327
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
4-(2,3-dichlorophenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241343
(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6566466
4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241381
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The IUPAC name of 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine (CID 3115576) is 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine is Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2.
What is the InChIKey of 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The InChIKey is BVWHDELMXLOWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(21)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4,21H2.
What are the key properties of 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine has a molecular weight of 331.25 g/mol, XLogP of 5.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine is sourced from PubChem (CID 3115576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).