11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol

C18H22N2O — CID 542021

IUPAC11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol
SMILESCNCCCN1c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C18H22N2O/c1-19-11-6-12-20-16-9-4-2-7-14(16)13-18(21)15-8-3-5-10-17(15)20/h2-5,7-10,18-19,21H,6,11-13H2,1H3
InChIKeyVJUOHFIJUQSMCP-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.02
Rot. Bonds4

About 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol

11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol (PubChem CID 542021) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol.

Molecular Properties

Compound Name11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol
PubChem CID542021
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol
SMILESCNCCCN1c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C18H22N2O/c1-19-11-6-12-20-16-9-4-2-7-14(16)13-18(21)15-8-3-5-10-17(15)20/h2-5,7-10,18-19,21H,6,11-13H2,1H3
InChIKeyVJUOHFIJUQSMCP-UHFFFAOYSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol?
The IUPAC name of 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol (CID 542021) is 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol.
What is the SMILES notation for 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol?
The canonical SMILES for 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol is CNCCCN1c2ccccc2CC(O)c2ccccc21.
What is the InChIKey of 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol?
The InChIKey is VJUOHFIJUQSMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-19-11-6-12-20-16-9-4-2-7-14(16)13-18(21)15-8-3-5-10-17(15)20/h2-5,7-10,18-19,21H,6,11-13H2,1H3.
What are the key properties of 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol?
11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol has a molecular weight of 282.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol is sourced from PubChem (CID 542021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).