(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine

C19H23N3 — CID 11346901

IUPAC(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine
SMILESCN1CCc2cc(N)c(N)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C19H23N3/c1-22-9-8-13-10-16(20)17(21)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)22/h2-5,10-11,18-19H,6-9,20-21H2,1H3/t18-,19+/m0/s1
InChIKeyGPSJEFYBGZHBDI-RBUKOAKNSA-N
MW293.41 g/mol
LogP2.79
Rot. Bonds

About (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine

(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine (PubChem CID 11346901) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine.

Molecular Properties

Compound Name(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine
PubChem CID11346901
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine
SMILESCN1CCc2cc(N)c(N)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C19H23N3/c1-22-9-8-13-10-16(20)17(21)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)22/h2-5,10-11,18-19H,6-9,20-21H2,1H3/t18-,19+/m0/s1
InChIKeyGPSJEFYBGZHBDI-RBUKOAKNSA-N
XLogP2.79
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
(6aS)-2-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 89200446
5,10-dimethyl-10-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaen-4-ol
CID 19089138
(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane
CID 143031080
(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene
CID 163490615
bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
CID 159472445
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 71026249

Frequently Asked Questions

What is the IUPAC name of (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine?
The IUPAC name of (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine (CID 11346901) is (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine.
What is the SMILES notation for (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine?
The canonical SMILES for (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine is CN1CCc2cc(N)c(N)cc2[C@H]2c3ccccc3CC[C@@H]21.
What is the InChIKey of (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine?
The InChIKey is GPSJEFYBGZHBDI-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23N3/c1-22-9-8-13-10-16(20)17(21)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)22/h2-5,10-11,18-19H,6-9,20-21H2,1H3/t18-,19+/m0/s1.
What are the key properties of (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine?
(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine has a molecular weight of 293.41 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine is sourced from PubChem (CID 11346901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).