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

C18H21ClN2O — CID 91617717

IUPAC2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILESCNCCCN1c2ccccc2CCc2cc(O)c(Cl)cc21
InChIInChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3
InChIKeyBTEFPKOBUHDJSN-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.89
Rot. Bonds4

About 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol

2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol (PubChem CID 91617717) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol.

Molecular Properties

Compound Name2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
PubChem CID91617717
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILESCNCCCN1c2ccccc2CCc2cc(O)c(Cl)cc21
InChIInChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3
InChIKeyBTEFPKOBUHDJSN-UHFFFAOYSA-N
XLogP3.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.89
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 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The IUPAC name of 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol (CID 91617717) is 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol.
What is the SMILES notation for 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The canonical SMILES for 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is CNCCCN1c2ccccc2CCc2cc(O)c(Cl)cc21.
What is the InChIKey of 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
The InChIKey is BTEFPKOBUHDJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3.
What are the key properties of 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol?
2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol has a molecular weight of 316.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is sourced from PubChem (CID 91617717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).