3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride

C19H24Cl2N2 — CID 155388478

IUPAC3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21.Cl
InChIInChI=1S/C19H23ClN2.ClH/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19;/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3;1H
InChIKeyJYNVQUMERDATGN-UHFFFAOYSA-N
MW351.32 g/mol
LogP5.17
Rot. Bonds4

About 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride

3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 155388478) has the molecular formula C19H24Cl2N2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID155388478
Molecular FormulaC19H24Cl2N2
Molecular Weight351.32 g/mol
Exact Mass350.13
IUPAC Name3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21.Cl
InChIInChI=1S/C19H23ClN2.ClH/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19;/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3;1H
InChIKeyJYNVQUMERDATGN-UHFFFAOYSA-N
XLogP5.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride (CID 155388478) is 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21.Cl.
What is the InChIKey of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is JYNVQUMERDATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2.ClH/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19;/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3;1H.
What are the key properties of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 351.32 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 155388478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).