(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane

C23H31ClN2O — CID 143031080

IUPAC(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane
SMILESCC.CCOc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3cc(N)ccc3C21
InChIInChI=1S/C21H25ClN2O.C2H6/c1-3-25-20-12-17-14(11-18(20)22)8-9-24(2)19-7-4-13-10-15(23)5-6-16(13)21(17)19;1-2/h5-6,10-12,19,21H,3-4,7-9,23H2,1-2H3;1-2H3/t19-,21?;/m0./s1
InChIKeyUGCBPDREAKCPTK-AUFHPKEVSA-N
MW386.97 g/mol
LogP5.28
Rot. Bonds2

About (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane

(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane (PubChem CID 143031080) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane.

Molecular Properties

Compound Name(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane
PubChem CID143031080
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane
SMILESCC.CCOc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3cc(N)ccc3C21
InChIInChI=1S/C21H25ClN2O.C2H6/c1-3-25-20-12-17-14(11-18(20)22)8-9-24(2)19-7-4-13-10-15(23)5-6-16(13)21(17)19;1-2/h5-6,10-12,19,21H,3-4,7-9,23H2,1-2H3;1-2H3/t19-,21?;/m0./s1
InChIKeyUGCBPDREAKCPTK-AUFHPKEVSA-N
XLogP5.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane?
The IUPAC name of (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane (CID 143031080) is (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane.
What is the SMILES notation for (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane?
The canonical SMILES for (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane is CC.CCOc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3cc(N)ccc3C21.
What is the InChIKey of (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane?
The InChIKey is UGCBPDREAKCPTK-AUFHPKEVSA-N. The full InChI is InChI=1S/C21H25ClN2O.C2H6/c1-3-25-20-12-17-14(11-18(20)22)8-9-24(2)19-7-4-13-10-15(23)5-6-16(13)21(17)19;1-2/h5-6,10-12,19,21H,3-4,7-9,23H2,1-2H3;1-2H3/t19-,21?;/m0./s1.
What are the key properties of (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane?
(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane has a molecular weight of 386.97 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane is sourced from PubChem (CID 143031080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).