3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride

C19H27ClN2O — CID 90158861

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O
InChIInChI=1S/C19H24N2.ClH.H2O/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;;/h3-6,8-11H,7,12-15H2,1-2H3;1H;1H2
InChIKeyNKWYMBWXRWSWCQ-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.47
Rot. Bonds4

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride (PubChem CID 90158861) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
PubChem CID90158861
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O
InChIInChI=1S/C19H24N2.ClH.H2O/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;;/h3-6,8-11H,7,12-15H2,1-2H3;1H;1H2
InChIKeyNKWYMBWXRWSWCQ-UHFFFAOYSA-N
XLogP3.47
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
N,N-dimethyl-3-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 10089109
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one
CID 28424
CID 119078430
CID 119078430
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
CID 67276273
1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
CID 110169015
(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,3-dimethylbenzamide
CID 44757274

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride (CID 90158861) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride is CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The InChIKey is NKWYMBWXRWSWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2.ClH.H2O/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;;/h3-6,8-11H,7,12-15H2,1-2H3;1H;1H2.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 90158861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).