N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine

C21H20N2 — CID 22664192

IUPACN-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
SMILESc1ccc(CNc2ccc3c(c2)CCc2ccccc2N3)cc1
InChIInChI=1S/C21H20N2/c1-2-6-16(7-3-1)15-22-19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)23-21/h1-9,12-14,22-23H,10-11,15H2
InChIKeyNQVOEZPTTGGJBI-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.14
Rot. Bonds3

About N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine

N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine (PubChem CID 22664192) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine.

Molecular Properties

Compound NameN-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
PubChem CID22664192
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC NameN-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
SMILESc1ccc(CNc2ccc3c(c2)CCc2ccccc2N3)cc1
InChIInChI=1S/C21H20N2/c1-2-6-16(7-3-1)15-22-19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)23-21/h1-9,12-14,22-23H,10-11,15H2
InChIKeyNQVOEZPTTGGJBI-UHFFFAOYSA-N
XLogP5.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine?
The IUPAC name of N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine (CID 22664192) is N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine.
What is the SMILES notation for N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine?
The canonical SMILES for N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine is c1ccc(CNc2ccc3c(c2)CCc2ccccc2N3)cc1.
What is the InChIKey of N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine?
The InChIKey is NQVOEZPTTGGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-2-6-16(7-3-1)15-22-19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)23-21/h1-9,12-14,22-23H,10-11,15H2.
What are the key properties of N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine?
N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine has a molecular weight of 300.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine is sourced from PubChem (CID 22664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).