(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine

C21H24Cl2N2O — CID 142203306

IUPAC(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine
SMILESCCN(C)c1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@]21C
InChIInChI=1S/C21H24Cl2N2O/c1-4-25(3)18-10-13(15-6-5-14(22)11-17(15)23)9-16-20(18)26-19-7-8-24-12-21(16,19)2/h5-6,9-11,19,24H,4,7-8,12H2,1-3H3/t19-,21-/m0/s1
InChIKeyNHJRJBJQMXDTCA-FPOVZHCZSA-N
MW391.34 g/mol
LogP5.13
Rot. Bonds3

About (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine

(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine (PubChem CID 142203306) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine.

Molecular Properties

Compound Name(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine
PubChem CID142203306
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine
SMILESCCN(C)c1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@]21C
InChIInChI=1S/C21H24Cl2N2O/c1-4-25(3)18-10-13(15-6-5-14(22)11-17(15)23)9-16-20(18)26-19-7-8-24-12-21(16,19)2/h5-6,9-11,19,24H,4,7-8,12H2,1-3H3/t19-,21-/m0/s1
InChIKeyNHJRJBJQMXDTCA-FPOVZHCZSA-N
XLogP5.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine 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 (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine?
The IUPAC name of (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine (CID 142203306) is (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine.
What is the SMILES notation for (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine?
The canonical SMILES for (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine is CCN(C)c1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@]21C.
What is the InChIKey of (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine?
The InChIKey is NHJRJBJQMXDTCA-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c1-4-25(3)18-10-13(15-6-5-14(22)11-17(15)23)9-16-20(18)26-19-7-8-24-12-21(16,19)2/h5-6,9-11,19,24H,4,7-8,12H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine?
(4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine has a molecular weight of 391.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(2,4-dichlorophenyl)-N-ethyl-N,9b-dimethyl-2,3,4,4a-tetrahydro-1H-[1]benzofuro[3,2-c]pyridin-6-amine is sourced from PubChem (CID 142203306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).