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

C19H23ClN2O — CID 11724232

IUPAC9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILESCN(C)CCCN1c2ccc(O)cc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3
InChIKeyPVKACZKLKCTAHR-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.23
Rot. Bonds4

About 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol

9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol (PubChem CID 11724232) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol.

Molecular Properties

Compound Name9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
PubChem CID11724232
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILESCN(C)CCCN1c2ccc(O)cc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3
InChIKeyPVKACZKLKCTAHR-UHFFFAOYSA-N
XLogP4.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The IUPAC name of 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol (CID 11724232) is 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol.
What is the SMILES notation for 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The canonical SMILES for 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is CN(C)CCCN1c2ccc(O)cc2CCc2ccc(Cl)cc21.
What is the InChIKey of 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The InChIKey is PVKACZKLKCTAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3.
What are the key properties of 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol has a molecular weight of 330.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is sourced from PubChem (CID 11724232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).