1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride

C20H25ClN2O2 — CID 11726069

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(O)C(=O)N1c2ccccc2CCc2ccccc21.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-14(2)21-13-19(23)20(24)22-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)22;/h3-10,14,19,21,23H,11-13H2,1-2H3;1H
InChIKeyAJHBILIRERMFBW-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.23
Rot. Bonds4

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride (PubChem CID 11726069) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride
PubChem CID11726069
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(O)C(=O)N1c2ccccc2CCc2ccccc21.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-14(2)21-13-19(23)20(24)22-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)22;/h3-10,14,19,21,23H,11-13H2,1-2H3;1H
InChIKeyAJHBILIRERMFBW-UHFFFAOYSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763090
(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
1-(2,3-dihydroindol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43165785
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[(1R)-1-phenylethyl]amino]ethanone
CID 164786133
2-(3,4-dihydro-2H-quinolin-1-yl)-N-propan-2-ylpropan-1-amine
CID 62425260
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;hydrochloride
CID 134096593
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-3-propan-2-ylurea
CID 110748751
2-(1,3-dihydroisoindol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62437644

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride (CID 11726069) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride is CC(C)NCC(O)C(=O)N1c2ccccc2CCc2ccccc21.Cl.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The InChIKey is AJHBILIRERMFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c1-14(2)21-13-19(23)20(24)22-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)22;/h3-10,14,19,21,23H,11-13H2,1-2H3;1H.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 11726069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).