3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol

C18H22N2O — CID 23619736

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol
SMILESCNC(O)CCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H22N2O/c1-19-18(21)12-13-20-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)20/h2-9,18-19,21H,10-13H2,1H3
InChIKeyUTQXEQLCUDBJLZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.85
Rot. Bonds4

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol (PubChem CID 23619736) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol
PubChem CID23619736
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol
SMILESCNC(O)CCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H22N2O/c1-19-18(21)12-13-20-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)20/h2-9,18-19,21H,10-13H2,1H3
InChIKeyUTQXEQLCUDBJLZ-UHFFFAOYSA-N
XLogP2.85
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
CID 119078430
CID 119078430
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
3-(2-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-ol
CID 23287877
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
1-(3-hydroxybutyl)-3H-indol-2-one
CID 82239875
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
CID 110169015
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67629133
O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]hydroxylamine;hydrochloride
CID 90481812
1-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-2-yl]piperidine-2-carboxylic acid
CID 18521539

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol (CID 23619736) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol is CNC(O)CCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol?
The InChIKey is UTQXEQLCUDBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-19-18(21)12-13-20-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)20/h2-9,18-19,21H,10-13H2,1H3.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol has a molecular weight of 282.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol is sourced from PubChem (CID 23619736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).