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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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).