1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C15H22N2O2 — CID 82624372

IUPAC1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(N(C)O)c2cc(C)cc(C)c21
InChIInChI=1S/C15H22N2O2/c1-10-8-11(2)15-13(9-10)14(16(4)19)6-5-7-17(15)12(3)18/h8-9,14,19H,5-7H2,1-4H3
InChIKeyAMIDAWYHGVCKBH-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.81
Rot. Bonds1

About 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 82624372) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID82624372
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(N(C)O)c2cc(C)cc(C)c21
InChIInChI=1S/C15H22N2O2/c1-10-8-11(2)15-13(9-10)14(16(4)19)6-5-7-17(15)12(3)18/h8-9,14,19H,5-7H2,1-4H3
InChIKeyAMIDAWYHGVCKBH-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 82624372) is 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is CC(=O)N1CCCC(N(C)O)c2cc(C)cc(C)c21.
What is the InChIKey of 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is AMIDAWYHGVCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-8-11(2)15-13(9-10)14(16(4)19)6-5-7-17(15)12(3)18/h8-9,14,19H,5-7H2,1-4H3.
What are the key properties of 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 82624372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).