1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate

C23H33N3O6 — CID 110169015

IUPAC1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)CC(O)CN.O.O=C(O)C(=O)O
InChIInChI=1S/C21H29N3O.C2H2O4.H2O/c1-23(16-19(25)15-22)13-6-14-24-20-9-4-2-7-17(20)11-12-18-8-3-5-10-21(18)24;3-1(4)2(5)6;/h2-5,7-10,19,25H,6,11-16,22H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyBRHQIQQUIVTPGE-UHFFFAOYSA-N
MW447.53 g/mol
LogP0.90
Rot. Bonds7

About 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate

1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate (PubChem CID 110169015) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate.

Molecular Properties

Compound Name1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
PubChem CID110169015
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)CC(O)CN.O.O=C(O)C(=O)O
InChIInChI=1S/C21H29N3O.C2H2O4.H2O/c1-23(16-19(25)15-22)13-6-14-24-20-9-4-2-7-17(20)11-12-18-8-3-5-10-21(18)24;3-1(4)2(5)6;/h2-5,7-10,19,25H,6,11-16,22H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyBRHQIQQUIVTPGE-UHFFFAOYSA-N
XLogP0.90
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,3-dimethylbenzamide
CID 44757274
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol
CID 23619736
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-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid
CID 54161499
1-(5-aminopentyl)-3,4-dihydroquinolin-2-one
CID 54965763
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
CID 125419117

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate?
The IUPAC name of 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate (CID 110169015) is 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate.
What is the SMILES notation for 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate?
The canonical SMILES for 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate is CN(CCCN1c2ccccc2CCc2ccccc21)CC(O)CN.O.O=C(O)C(=O)O.
What is the InChIKey of 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate?
The InChIKey is BRHQIQQUIVTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.C2H2O4.H2O/c1-23(16-19(25)15-22)13-6-14-24-20-9-4-2-7-17(20)11-12-18-8-3-5-10-21(18)24;3-1(4)2(5)6;/h2-5,7-10,19,25H,6,11-16,22H2,1H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate?
1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate has a molecular weight of 447.53 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate is sourced from PubChem (CID 110169015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).