3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine

C19H23ClN2 — CID 45358947

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/i1D3
InChIKeyGDLIGKIOYRNHDA-FIBGUPNXSA-N
MW317.88 g/mol
LogP4.53
Rot. Bonds5

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine (PubChem CID 45358947) has the molecular formula C19H23ClN2 and a molecular weight of 317.88 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine
PubChem CID45358947
Molecular FormulaC19H23ClN2
Molecular Weight317.88 g/mol
Exact Mass317.17
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/i1D3
InChIKeyGDLIGKIOYRNHDA-FIBGUPNXSA-N
XLogP4.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine (CID 45358947) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine is [2H]C([2H])([2H])N(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is GDLIGKIOYRNHDA-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/i1D3.
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 317.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 45358947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).