3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline

C24H26ClN3O — CID 69201119

IUPAC3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline
SMILESCN(CCc1cccc(N)c1)CCN1c2cc(Cl)ccc2COc2ccccc21
InChIInChI=1S/C24H26ClN3O/c1-27(12-11-18-5-4-6-21(26)15-18)13-14-28-22-7-2-3-8-24(22)29-17-19-9-10-20(25)16-23(19)28/h2-10,15-16H,11-14,17,26H2,1H3
InChIKeyAULVDVFIBDUUAG-UHFFFAOYSA-N
MW407.95 g/mol
LogP5.13
Rot. Bonds6

About 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline

3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline (PubChem CID 69201119) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline
PubChem CID69201119
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline
SMILESCN(CCc1cccc(N)c1)CCN1c2cc(Cl)ccc2COc2ccccc21
InChIInChI=1S/C24H26ClN3O/c1-27(12-11-18-5-4-6-21(26)15-18)13-14-28-22-7-2-3-8-24(22)29-17-19-9-10-20(25)16-23(19)28/h2-10,15-16H,11-14,17,26H2,1H3
InChIKeyAULVDVFIBDUUAG-UHFFFAOYSA-N
XLogP5.13
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline?
The IUPAC name of 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline (CID 69201119) is 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline.
What is the SMILES notation for 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline?
The canonical SMILES for 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline is CN(CCc1cccc(N)c1)CCN1c2cc(Cl)ccc2COc2ccccc21.
What is the InChIKey of 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline?
The InChIKey is AULVDVFIBDUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-27(12-11-18-5-4-6-21(26)15-18)13-14-28-22-7-2-3-8-24(22)29-17-19-9-10-20(25)16-23(19)28/h2-10,15-16H,11-14,17,26H2,1H3.
What are the key properties of 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline?
3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline has a molecular weight of 407.95 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]aniline is sourced from PubChem (CID 69201119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).